identifier
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| mzs
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| intensities
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stringlengths 5
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| inchikey
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| precursor_formula
stringlengths 5
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float64 59.1
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stringclasses 2
values | instrument_type
stringclasses 2
values | collision_energy
float64 0
358
⌀ | fold
stringclasses 3
values | simulation_challenge
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000756 | 119.0827,147.0793,191.0691,205.0848,215.069,233.0796,251.0917 | 0.01026026,0.02411411,0.06216216,0.06773774,0.02718719,1.0,0.0129029 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.084024 | 251.0913 | [M+H]+ | QTOF | 20 | train | true |
MassSpecGymID0000757 | 233.0805,251.0913 | 1.0,0.5309009 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.084024 | 251.0913 | [M+H]+ | QTOF | 10 | train | true |
MassSpecGymID0000758 | 55.018185,59.937981,64.651024,67.054306,68.997208,69.033913,73.918869,74.155785,79.054222,88.189041,88.500534,91.054192,93.070076,95.049133,95.085518,96.937874,105.069969,107.012863,107.049347,107.08567,107.25174,109.064896,109.101387,115.054291,116.06192,117.069756,119.049431,119.085594,121.064651,121.100731,123.080521,128.062057,129.069901,131.085464,133.064606,134.69931,135.043777,135.080505,137.096359,141.06958,144.05751,145.064651,147.043823,147.08049,149.059784,149.096725,159.079956,162.067551,163.075455,165.09111,169.065155,175.039413,177.01799,177.054718,177.092072,181.050644,187.076096,189.055069,190.062622,191.033752,191.070343,193.273544,195.02887,203.034088,203.070084,204.04216,205.050949,205.085907,209.080948,215.070206,218.057709,233.080811,236.068512,251.091385 | 0.022761049999999998,0.020610970000000003,0.0199995,0.054681139999999996,0.04435897,0.02142611,0.02115904,0.02166648,0.08966029,0.02262502,0.02171282,0.33396521999999995,0.07180768,0.034753150000000003,0.17295483,0.01983775,0.08588184,0.06804305000000001,0.1438689,0.12527205,0.01974391,0.034848330000000004,0.049030620000000004,0.08697005000000001,0.08091962999999999,0.07042252,0.031152540000000003,0.33724855,0.06354407000000001,0.02929856,0.12137234,0.02789263,0.04755804,0.16973564,0.025905,0.023722599999999996,0.04828644,0.13747626000000002,0.14747827,0.056628780000000004,0.058684,0.057239519999999995,0.04395048,0.26574052,0.052149770000000005,0.03862978,0.11224847,0.025306730000000003,0.09939477999999999,0.040466819999999994,0.06861366,0.08910306,0.03059079,0.08157903,0.05477793,0.02888915,0.1133287,0.03914163,0.07974007,0.03650025,0.40002979000000005,0.021832940000000002,0.14265558,0.25469228,0.06947351,0.0906862,0.06690267,0.76934226,0.1930077,0.1434284,0.12677899,1.0,0.04349202,0.19019535999999998 | CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.084124 | 251.0914 | [M+H]+ | null | null | train | false |
MassSpecGymID0000759 | 91.0542,95.0865,107.0503,119.0855,131.0855,135.0804,147.0804,191.0703,195.0288,203.0339,205.0859,209.0808,215.0703,218.0574,233.0808,251.0914 | 0.06514173000000001,0.057750329999999996,0.0526079,0.11787157000000001,0.056836019999999994,0.03238968,0.13690796,0.12592019000000002,0.054946339999999996,0.12417336000000001,0.35992171,0.10272352,0.11938267,0.08394002,1.0,0.23266573000000002 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.083524 | 251.0908 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000760 | 147.0804,191.0703,205.0859,209.0808,215.0703,233.0808,251.0914 | 0.040553990000000005,0.03848282,0.08780053,0.037720090000000005,0.0363116,1.0,0.42929955999999997 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.083524 | 251.0908 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000761 | 233.0808,251.0914 | 1.0,0.59674208 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.083524 | 251.0908 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000762 | 233.0808,251.0914 | 0.90659008,1.0 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.083524 | 251.0908 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000763 | 233.0808,251.0914 | 0.86990145,1.0 | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C | CBGDIJWINPWWJW | C13H14O5 | C13H15O5 | 250.083524 | 251.0908 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000764 | 191.0563,192.0642,193.072,198.1277,322.1298,334.1298,390.1924 | 0.04904904904904905,0.044044044044044044,1.0,0.13513513513513514,0.8548548548548549,0.056056056056056056,0.4264264264264264 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000765 | 193.072,322.1298,390.1924 | 0.13313313313313313,0.4064064064064064,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000766 | 130.0651,213.0383,214.0461,344.1118,412.1744 | 0.06506506506506507,0.6526526526526526,1.0,0.05205205205205205,0.057057057057057055 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H23N5NaO2 | 389.184582 | 412.1738 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000767 | 213.0383,214.0461,344.1118,412.1744 | 0.07707707707707707,0.14214214214214213,0.07407407407407407,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H23N5NaO2 | 389.184582 | 412.1738 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000768 | 69.0447,69.0699,81.0447,85.0396,108.0556,109.0634,120.0556,130.0651,137.0822,162.0298,163.0614,165.0771,183.1043,191.0563,192.0642,193.072,198.1277,322.1298 | 0.07007007007007007,0.043043043043043044,0.07107107107107107,0.06406406406406406,0.12612612612612611,0.057057057057057055,0.03903903903903904,0.15315315315315314,0.04104104104104104,0.06606606606606606,0.08008008008008008,0.17517517517517517,0.05005005005005005,0.042042042042042045,0.2182182182182182,1.0,0.16216216216216217,0.04104104104104104 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000769 | 130.0651,162.0298,191.0563,192.0642,193.072,198.1277,322.1298,390.1924 | 0.04604604604604605,0.03903903903903904,0.05005005005005005,0.07607607607607608,1.0,0.13413413413413414,0.46146146146146144,0.1021021021021021 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000770 | 322.1298,390.1924 | 0.08808808808808809,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000771 | 213.0383,214.0461,344.1118,412.1744 | 0.22622622622622623,0.4394394394394394,0.13613613613613615,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H23N5NaO2 | 389.184582 | 412.1738 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000772 | 130.0651,213.0383,214.0461,344.1118,412.1744 | 0.06646485,0.6539395,1.0,0.05343824,0.05832661 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H23N5NaO2 | 389.184582 | 412.1738 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000773 | 213.0383,214.0461,344.1118,412.1744 | 0.22739556,0.44016278999999997,0.13733193999999999,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H23N5NaO2 | 389.184582 | 412.1738 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000774 | 213.0383,214.0461,344.1118,412.1744 | 0.07828661,0.14391678,0.07523711,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H23N5NaO2 | 389.184582 | 412.1738 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000776 | 69.0447,69.0699,81.0447,85.0396,108.0556,109.0634,120.0556,130.0651,137.0822,162.0298,163.0614,165.0771,183.1043,191.0563,192.0642,193.072,198.1277,322.1298 | 0.07116565,0.04496559000000001,0.07269238,0.06570136,0.12786717,0.05815431,0.040874350000000004,0.15483539999999998,0.04206307,0.06750174,0.08101663,0.17651725,0.051979319999999996,0.043754350000000004,0.21914669,1.0,0.16313673,0.042476570000000005 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000777 | 130.0651,162.0298,191.0563,192.0642,193.072,198.1277,322.1298,390.1924 | 0.04706546,0.040537979999999994,0.05144546,0.07744264000000001,1.0,0.13522847000000002,0.46231456000000004,0.10352602 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000778 | 191.0563,192.0642,193.072,198.1277,322.1298,334.1298,390.1924 | 0.050507210000000004,0.04526288,1.0,0.13658293,0.8554136699999999,0.057440740000000004,0.42787229000000004 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000779 | 193.072,322.1298,390.1924 | 0.13488422,0.40750791999999997,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000780 | 322.1298,390.1924 | 0.08971907,1.0 | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 | SPWSUFUPTSJWNG | C22H23N5O2 | C22H24N5O2 | 389.184624 | 390.1919 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000781 | 355.0601,368.0679,369.0757,373.0707,381.0757,383.055,384.0628,385.0707,396.0628,397.0662,398.0785,399.0499,399.0863,400.0577,401.0656,409.0707,410.0785,411.0499,411.0863,412.0577,413.0612,415.0812,425.1093,426.0734,427.0812,428.0479,428.089,429.0969,437.0656,441.0523,443.0761,443.1192,452.089,453.0969,455.071,459.1074,485.1231 | 0.04904904904904905,0.03403403403403404,0.037037037037037035,0.03903903903903904,0.03303303303303303,0.1981981981981982,0.08208208208208208,0.05105105105105105,0.056056056056056056,0.0920920920920921,0.04704704704704705,0.05305305305305305,0.03403403403403404,0.12112112112112113,0.0990990990990991,0.03303303303303303,0.03403403403403404,0.036036036036036036,0.044044044044044044,0.07707707707707707,0.0980980980980981,1.0,0.06406406406406406,0.05305305305305305,0.0920920920920921,0.031031031031031032,0.03903903903903904,0.0990990990990991,0.04104104104104104,0.14514514514514515,0.11511511511511512,0.04004004004004004,0.03403403403403404,0.06806806806806807,0.036036036036036036,0.06406406406406406,0.07707707707707707 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000782 | 383.055,415.0812,425.102,427.0812,429.0969,429.1333,441.0969,443.0641,443.1197,453.0969,457.1282,459.1074,467.1125,469.1282,475.1023,485.1231,499.1387,503.1336,517.1493,535.1599 | 0.031031031031031032,1.0,0.11611611611611612,0.07507507507507508,0.0890890890890891,0.08008008008008008,0.06806806806806807,0.15715715715715717,0.04704704704704705,0.08308308308308308,0.16816816816816818,0.1041041041041041,0.1021021021021021,0.03203203203203203,0.08808808808808809,0.5325325325325325,0.12612612612612611,0.14414414414414414,0.0940940940940941,0.6256256256256256 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000783 | 383.055,384.0628,396.0628,397.0707,399.0863,400.0577,401.0656,411.0863,412.0577,413.0589,415.0812,425.102,426.0688,427.0812,429.0969,429.1388,441.0605,441.0969,443.0761,443.1178,452.089,453.0969,456.084,457.1282,459.1074,467.1125,475.1023,485.1231 | 0.12212212212212212,0.03403403403403404,0.04004004004004004,0.04904904904904905,0.031031031031031032,0.057057057057057055,0.055055055055055056,0.036036036036036036,0.04104104104104104,0.04504504504504504,1.0,0.09109109109109109,0.03303303303303303,0.08608608608608609,0.1091091091091091,0.03403403403403404,0.07207207207207207,0.04704704704704705,0.11911911911911911,0.055055055055055056,0.035035035035035036,0.07107107107107107,0.04604604604604605,0.05405405405405406,0.08408408408408409,0.055055055055055056,0.04104104104104104,0.17117117117117117 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000784 | 55.0186,59.0498,69.0335,71.0491,85.0648,285.091,286.0624,295.0754,299.0703,300.0781,301.0859,302.0574,310.0624,311.0703,312.0781,313.0495,313.0859,314.0574,315.0652,316.073,317.0808,323.0703,324.0781,325.0495,325.0859,326.0574,327.0652,328.073,329.0444,329.0808,330.0523,330.0887,337.0495,337.0859,338.0574,339.0652,339.1016,340.073,341.0444,341.0808,342.0523,342.0887,343.0601,344.0679,345.0757,351.0652,352.073,353.0386,353.0808,354.0523,354.0887,355.0601,355.0927,356.0679,357.0393,357.0757,358.0472,358.0836,359.0491,359.0914,360.0628,365.0401,365.0808,366.0523,367.0601,367.0965,368.0679,369.0335,369.0757,370.0472,370.0836,371.055,371.0914,372.0628,373.0707,377.0808,379.0601,380.0679,381.0757,382.0472,382.0836,383.055,383.0914,384.0628,385.0343,385.0707,386.0421,386.0785,387.0499,387.0863,389.0597,391.0544,392.0679,393.0757,395.0505,395.0914,396.0628,397.0343,397.0707,398.0421,398.0785,399.0499,399.0863,400.0577,401.0656,402.0311,405.0757,407.0446,407.0972,408.0628,409.0707,410.0379,410.0848,411.0412,411.0863,412.0577,413.0656,414.0309,415.0812,416.0462,417.0605,419.0761,423.0398,424.0519,424.0941,425.0612,426.0734,427.0388,427.0812,428.0434,429.0605,429.0969,435.0863,437.0656,439.0812,440.0452,441.0605,443.0704,453.0969,455.0761 | 0.05305305305305305,0.06006006006006006,0.04704704704704705,0.03303303303303303,0.042042042042042045,0.04104104104104104,0.042042042042042045,0.03803803803803804,0.04704704704704705,0.03303303303303303,0.05305305305305305,0.04704704704704705,0.04004004004004004,0.1041041041041041,0.036036036036036036,0.037037037037037035,0.05005005005005005,0.1091091091091091,0.07407407407407407,0.11811811811811812,0.04004004004004004,0.06806806806806807,0.04504504504504504,0.06306306306306306,0.08708708708708708,0.06806806806806807,0.17417417417417416,0.09009009009009009,0.06606606606606606,0.07607607607607608,0.057057057057057055,0.03303303303303303,0.03403403403403404,0.031031031031031032,0.03403403403403404,0.19019019019019018,0.036036036036036036,0.07907907907907907,0.09109109109109109,0.15615615615615616,0.13913913913913914,0.05405405405405406,0.15815815815815815,0.6476476476476476,0.0990990990990991,0.08608608608608609,0.1021021021021021,0.07807807807807808,0.15615615615615616,0.1881881881881882,0.036036036036036036,1.0,0.05205205205205205,0.13613613613613615,0.14214214214214213,0.17417417417417416,0.056056056056056056,0.08008008008008008,0.0920920920920921,0.05905905905905906,0.031031031031031032,0.04604604604604605,0.044044044044044044,0.04504504504504504,0.3063063063063063,0.03203203203203203,0.4314314314314314,0.11011011011011011,0.32432432432432434,0.30430430430430433,0.06906906906906907,0.3813813813813814,0.04504504504504504,0.4594594594594595,0.21421421421421422,0.03203203203203203,0.07107107107107107,0.08108108108108109,0.2002002002002002,0.18618618618618618,0.1041041041041041,0.8698698698698699,0.07807807807807808,0.6696696696696697,0.5015015015015015,0.39039039039039036,0.24924924924924924,0.12812812812812813,0.25825825825825827,0.07907907907907907,0.043043043043043044,0.05905905905905906,0.04104104104104104,0.057057057057057055,0.22722722722722724,0.03403403403403404,0.1991991991991992,0.035035035035035036,0.3113113113113113,0.15715715715715717,0.15315315315315314,0.6476476476476476,0.1091091091091091,0.6186186186186187,0.35735735735735735,0.11411411411411411,0.031031031031031032,0.04004004004004004,0.04104104104104104,0.07207207207207207,0.2062062062062062,0.05305305305305305,0.1011011011011011,0.23123123123123124,0.08108108108108109,0.32432432432432434,0.6716716716716716,0.14514514514514515,0.7807807807807807,0.03403403403403404,0.16816816816816818,0.056056056056056056,0.09509509509509509,0.03303303303303303,0.04604604604604605,0.10810810810810811,0.08708708708708708,0.1021021021021021,0.17317317317317318,0.14114114114114115,0.08408408408408409,0.04604604604604605,0.03203203203203203,0.17617617617617617,0.057057057057057055,0.03803803803803804,0.3103103103103103,0.08308308308308308,0.05805805805805806,0.04104104104104104 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000785 | 55.0186,59.0498,69.0335,71.0491,85.0648,285.091,286.0624,295.0754,299.0703,300.0781,301.0859,302.0574,310.0624,311.0703,312.0781,313.0495,313.0859,314.0574,315.0652,316.073,317.0808,323.0703,324.0781,325.0495,325.0859,326.0574,327.0652,328.073,329.0444,329.0808,330.0523,330.0887,337.0495,337.0859,338.0574,339.0652,339.1016,340.073,341.0444,341.0808,342.0523,342.0887,343.0601,344.0679,345.0757,351.0652,352.073,353.0386,353.0808,354.0523,354.0887,355.0601,355.0927,356.0679,357.0393,357.0757,358.0472,358.0836,359.0491,359.0914,360.0628,365.0401,365.0808,366.0523,367.0601,367.0965,368.0679,369.0335,369.0757,370.0472,370.0836,371.055,371.0914,372.0628,373.0707,377.0808,379.0601,380.0679,381.0757,382.0472,382.0836,383.055,383.0914,384.0628,385.0343,385.0707,386.0421,386.0785,387.0499,387.0863,389.0597,391.0544,392.0679,393.0757,395.0505,395.0914,396.0628,397.0343,397.0707,398.0421,398.0785,399.0499,399.0863,400.0577,401.0656,402.0311,405.0757,407.0446,407.0972,408.0628,409.0707,410.0379,410.0848,411.0412,411.0863,412.0577,413.0656,414.0309,415.0812,416.0462,417.0605,419.0761,423.0398,424.0519,424.0941,425.0612,426.0734,427.0388,427.0812,428.0434,429.0605,429.0969,435.0863,437.0656,439.0812,440.0452,441.0605,443.0704,453.0969,455.0761 | 0.054331870000000004,0.06165745,0.04843906,0.0347878,0.04358962,0.04260668,0.043124260000000005,0.03942548,0.04862855,0.03417712,0.05458007,0.048017779999999996,0.04101433,0.10540150000000001,0.03785652,0.03811922,0.05177477,0.11069909000000001,0.07556751,0.1197134,0.04194192,0.06934113,0.046429080000000005,0.06455795,0.08805272,0.06965353,0.17572076,0.09104564999999999,0.06789598,0.07775414,0.058954110000000004,0.034497770000000004,0.03524643,0.03201417,0.0352819,0.19187411000000001,0.03716892,0.08057067999999999,0.09226843000000001,0.15704537,0.14096061000000001,0.055336949999999996,0.15998803,0.6485676300000001,0.10090684,0.08750326,0.10307804000000001,0.07990115,0.15707276,0.18934145000000002,0.03715769,1.0,0.05353016,0.13772125000000002,0.14313899,0.17517455999999998,0.057042789999999996,0.08127727,0.09389450999999999,0.060808350000000004,0.03205994,0.04750573,0.04552442,0.04622324,0.30761971,0.033404569999999995,0.43201865,0.11163112,0.3250129,0.30549569000000004,0.07018863,0.38245756,0.04675069,0.46035016,0.21594163000000002,0.033489740000000004,0.07208003,0.08235345000000001,0.20133352999999998,0.18777612999999999,0.10543200999999999,0.87083582,0.07996165999999999,0.67098709,0.50294502,0.39122442999999996,0.25026169,0.12905875,0.25988093,0.08063183,0.04401031,0.06052128,0.04280686,0.05846071,0.22843209,0.03541125,0.20058473,0.03616806,0.3120329,0.15812268,0.15435321999999999,0.64822782,0.11071805,0.6195109200000001,0.35888293,0.11589051,0.03209389,0.041602309999999997,0.04244464,0.07330368,0.20783886,0.05463606000000001,0.10281177,0.23297836,0.08203696,0.32533005000000004,0.6727220300000001,0.14682935,0.7819511,0.03580139,0.16956484,0.05796151,0.09636401,0.03478133,0.04787769,0.10902178,0.08805203,0.10365262,0.17443566,0.14277759,0.08577968,0.04786707,0.03301408,0.17775892,0.058127240000000004,0.03997832,0.3118274,0.08457008,0.05911392,0.04209974 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000786 | 355.0601,368.0679,369.0757,373.0707,381.0757,383.055,384.0628,385.0707,396.0628,397.0662,398.0785,399.0499,399.0863,400.0577,401.0656,409.0707,410.0785,411.0499,411.0863,412.0577,413.0612,415.0812,425.1093,426.0734,427.0812,428.0479,428.089,429.0969,437.0656,441.0523,443.0761,443.1192,452.089,453.0969,455.071,459.1074,485.1231 | 0.050985670000000004,0.03556136,0.03880569,0.04060155,0.03450245,0.19963217,0.08393173000000001,0.05202619,0.05749832,0.09331417,0.04838228,0.05406441,0.0352858,0.12208967,0.10054549,0.0347214,0.03536343,0.03757661,0.04583685,0.07873482,0.09941387,1.0,0.06552102,0.05437988,0.09336905,0.03210554,0.04043858,0.10000995,0.04221018,0.14672862,0.11603656000000001,0.04102599,0.03508063,0.06955068,0.03710224,0.0653315,0.07844329 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000787 | 383.055,384.0628,396.0628,397.0707,399.0863,400.0577,401.0656,411.0863,412.0577,413.0589,415.0812,425.102,426.0688,427.0812,429.0969,429.1388,441.0605,441.0969,443.0761,443.1178,452.089,453.0969,456.084,457.1282,459.1074,467.1125,475.1023,485.1231 | 0.12341795,0.0359965,0.04105433,0.050049159999999995,0.032173600000000004,0.05815448,0.056238,0.03727486,0.04218619999999999,0.04691459,1.0,0.09234788999999999,0.03404359,0.08762891,0.11045532,0.03544397,0.07362641,0.048024399999999995,0.12077463,0.05683764,0.03624119,0.07266209,0.04776547,0.05549864,0.08509796,0.05684999,0.04233034,0.17214741 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000788 | 383.055,415.0812,425.102,427.0812,429.0969,429.1333,441.0969,443.0641,443.1197,453.0969,457.1282,459.1074,467.1125,469.1282,475.1023,485.1231,499.1387,503.1336,517.1493,535.1599 | 0.03213573,1.0,0.11788942000000001,0.07630777,0.09082960999999999,0.08151876,0.06984552,0.15839625,0.04857776999999999,0.08466546,0.16968785,0.10580276,0.10317656,0.03397389,0.08954042,0.5333352,0.12710802,0.14527585,0.09599708,0.62651145 | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | MXLWQNCWIIZUQT | C29H26O10 | C29H27O10 | 534.152024 | 535.1593 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000790 | 86.0964,100.1121,186.1489,196.1332,200.1645,210.1489,214.1438,228.1594,314.1935,328.2092 | 0.42342342342342343,1.0,0.1991991991991992,0.39039039039039036,0.4034034034034034,0.8798798798798799,0.2882882882882883,0.4314314314314314,0.13413413413413414,0.16816816816816818 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000791 | 196.1332,210.1489,228.1594,668.4481 | 0.08008008008008008,0.25925925925925924,0.06706706706706707,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000792 | 83.0491,86.0964,98.0964,100.1121,122.0937,123.0417,141.0522,154.0836,168.0992,168.1383,182.154,196.1332,210.1489,218.1135,232.1292,236.1241,250.1397,268.1503,322.1609,336.1765,350.1922,368.2027 | 0.14214214214214213,0.2652652652652653,0.035035035035035036,0.7427427427427428,0.03403403403403404,0.12612612612612611,0.15015015015015015,0.03303303303303303,0.06506506506506507,0.16416416416416416,0.3383383383383383,0.1881881881881882,0.3383383383383383,0.5045045045045045,1.0,0.13113113113113112,0.2182182182182182,0.044044044044044044,0.04004004004004004,0.38738738738738737,0.6266266266266266,0.03903903903903904 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.440282 | 690.4295 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000793 | 232.1292,336.1765,350.1922,463.2752,563.3303,577.3459,690.43 | 0.04504504504504504,0.0960960960960961,0.1891891891891892,0.031031031031031032,0.12212212212212212,0.05905905905905906,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.440282 | 690.4295 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000794 | 563.3303,690.43 | 0.037037037037037035,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.440282 | 690.4295 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000795 | 86.0964,98.0964,100.1121,166.0863,186.1489,196.1332,200.1645,210.1489,214.1438,228.1594 | 0.5075075075075075,0.031031031031031032,1.0,0.05005005005005005,0.062062062062062065,0.055055055055055056,0.08608608608608609,0.11011011011011011,0.031031031031031032,0.031031031031031032 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000796 | 86.0964,100.1121,186.1489,196.1332,200.1645,210.1489,214.1438,228.1594,314.1935,328.2092 | 0.1881881881881882,0.45645645645645644,0.13313313313313313,0.42542542542542544,0.2922922922922923,1.0,0.2682682682682683,0.47047047047047047,0.14614614614614616,0.2082082082082082 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000797 | 100.1121,196.1332,200.1645,210.1489,214.1438,228.1594,328.2092,441.2932,541.3483,555.364,668.4481 | 0.044044044044044044,0.3943943943943944,0.05205205205205205,1.0,0.2072072072072072,0.4394394394394394,0.042042042042042045,0.07207207207207207,0.15515515515515516,0.05105105105105105,0.044044044044044044 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000798 | 189.60376,190.163437,190.352066,191.559402,199.331314,206.492615,208.909027,210.147873,212.632935,217.674789,218.114349,228.141129,232.129944,236.124542,245.704987,250.140518,251.116547,260.509125,260.628754,268.149628,269.836761,273.546997,276.394501,276.498505,276.641388,276.694855,276.764008,276.869232,276.989166,281.057312,281.100067,283.796661,283.897675,290.20575,292.080078,292.085327,311.410065,314.57547,323.601105,336.165527,336.176849,342.701569,347.682159,350.179993,350.192413,350.205627,352.207611,354.187256,368.202881,373.348267,379.158081,379.171539,384.962463,396.112274,411.672668,430.489716,432.547485,445.213593,463.275879,477.291351,479.269775,481.286194,494.023346,495.301544,519.339417,532.66333,533.354553,563.289795,563.328064,563.359009,565.343201,571.114807,576.358459,577.343384,590.373901,597.669495,605.974609,607.545105,620.60022,632.449402,646.01062,646.437256,659.238159,661.10144 | 0.00191159,0.00185486,0.00195444,0.0021560399999999997,0.0025744099999999996,0.00233747,0.00356896,0.00804181,0.0021048,0.00195584,0.01948813,0.00194634,0.062156760000000005,0.00725139,0.00234669,0.02075159,0.0024330199999999997,0.00194866,0.00225939,0.00296944,0.00195745,0.009203860000000001,0.0029767500000000002,0.00192109,0.00325589,0.00260797,0.0024734600000000002,0.00233657,0.0020047999999999997,0.00203395,0.00221852,0.00498703,0.00254137,0.00222282,0.00175261,0.0019078899999999998,0.00194531,0.00204617,0.00227332,0.00368047,0.30157076,0.00188361,0.0024385599999999998,0.006612860000000001,0.67333784,0.00359288,0.00424457,0.03389028,0.08495639,0.00182753,0.00239093,0.0032493,0.00235805,0.00219127,0.0020485900000000003,0.0021998300000000003,0.0021229400000000002,0.0026393899999999997,0.22243442000000002,0.10040752,0.00282147,0.01624697,0.00255646,0.00924987,0.0035732000000000003,0.00211802,0.0028369299999999997,0.0034230800000000002,1.0,0.00618378,0.004849780000000001,0.0021785299999999997,0.01204201,0.53672329,0.00536575,0.00204478,0.00282547,0.0025036399999999997,0.00218192,0.002492,0.00223463,0.01793265,0.00250645,0.00215302 | CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)CC)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.441782 | 690.431 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000799 | 83.0491,86.0964,98.0964,100.1121,122.0937,123.0417,141.0522,154.0836,168.0992,168.1383,182.154,196.1332,210.1489,218.1135,232.1292,236.1241,250.1397,268.1503,322.1609,336.1765,350.1922,368.2027 | 0.14306004,0.26631913,0.036934680000000004,0.74353791,0.03546624,0.12773865,0.15112934,0.03459197,0.06621223,0.16562628000000001,0.3397611,0.1894681,0.33935076000000003,0.50540452,1.0,0.13237035,0.21941355999999998,0.04576868,0.041468569999999996,0.38871846,0.6276518200000001,0.040875060000000005 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.440282 | 690.4295 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000800 | 232.1292,336.1765,350.1922,463.2752,563.3303,577.3459,690.43 | 0.04664673,0.09799082,0.19042646000000002,0.03200412,0.12355213,0.060661019999999996,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.440282 | 690.4295 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000801 | 563.3303,690.43 | 0.03836391,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.440282 | 690.4295 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000803 | 86.0964,98.0964,100.1121,166.0863,186.1489,196.1332,200.1645,210.1489,214.1438,228.1594 | 0.5083549399999999,0.03241446,1.0,0.05185016,0.06352388,0.056843740000000004,0.08751068999999999,0.11164654,0.0328143,0.03220369 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000804 | 86.0964,100.1121,186.1489,196.1332,200.1645,210.1489,214.1438,228.1594,314.1935,328.2092 | 0.4243538,1.0,0.20052087,0.39121693999999996,0.40416507,0.88094157,0.28983093,0.43242622,0.13565792,0.16971138 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000805 | 86.0964,100.1121,186.1489,196.1332,200.1645,210.1489,214.1438,228.1594,314.1935,328.2092 | 0.18992267999999998,0.45753812000000005,0.13423006,0.42684503999999995,0.29362188,1.0,0.26902397,0.47168906,0.14736538,0.20954414 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000806 | 100.1121,196.1332,200.1645,210.1489,214.1438,228.1594,328.2092,441.2932,541.3483,555.364,668.4481 | 0.04546265,0.39540280000000005,0.05343398,1.0,0.20817816,0.44038088000000003,0.0439984,0.07369256,0.15697846000000001,0.0521301,0.04569505 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000807 | 196.1332,210.1489,228.1594,668.4481 | 0.0812481,0.2600352,0.06819715999999999,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H62N3O9 | 667.440224 | 668.4475 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000808 | 189.60376,190.163437,190.352066,191.559402,199.331314,206.492615,208.909027,210.147873,212.632935,217.674789,218.114349,228.141129,232.129944,236.124542,245.704987,250.140518,251.116547,260.509125,260.628754,268.149628,269.836761,273.546997,276.394501,276.498505,276.641388,276.694855,276.764008,276.869232,276.989166,281.057312,281.100067,283.796661,283.897675,290.20575,292.080078,292.085327,311.410065,314.57547,323.601105,336.165527,336.176849,342.701569,347.682159,350.179993,350.192413,350.205627,352.207611,354.187256,368.202881,373.348267,379.158081,379.171539,384.962463,396.112274,411.672668,430.489716,432.547485,445.213593,463.275879,477.291351,479.269775,481.286194,494.023346,495.301544,519.339417,532.66333,533.354553,563.289795,563.328064,563.359009,565.343201,571.114807,576.358459,577.343384,590.373901,597.669495,605.974609,607.545105,620.60022,632.449402,646.01062,646.437256,659.238159,661.10144 | 0.0019115884133649754,0.0018548577710729274,0.0019544397498701153,0.0021560350032268005,0.0025744080526926456,0.0023374685111349673,0.0035689571966156957,0.00804180764091871,0.00210480170315103,0.0019558426628418363,0.01948813350591221,0.0019463405421142731,0.06215676030746528,0.007251390483957753,0.002346689196580998,0.02075158954727185,0.002433024329561981,0.001948658007909893,0.0022593921440567035,0.0029694407954326393,0.001957448722337755,0.009203860984567025,0.0029767522700665685,0.0019210860927888528,0.0032558927666359186,0.00260796633313938,0.002473460496980333,0.0023365654765950218,0.002004803896516344,0.002033945354346319,0.0022185200820852903,0.00498702604170746,0.0025413725147677814,0.0022228224225536303,0.001752608784022154,0.0019078864519941105,0.0019453095344269674,0.002046172710759171,0.002273315528704713,0.003680466010796202,0.301570760830794,0.0018836110352450156,0.0024385568734219183,0.006612859251114473,0.6733378440350848,0.0035928839009563,0.004244570523255407,0.03389027697393404,0.08495639229505901,0.0018275314320180974,0.0023909296316630187,0.003249304707069426,0.0023580526601376067,0.0021912736864968148,0.0020485885374176213,0.0021998314911978625,0.002122941733743945,0.0026393918661383525,0.22243441568921518,0.10040752094220048,0.002821469341521313,0.016246966005616814,0.002556463434071998,0.009249868185347286,0.0035732029535814874,0.0021180179557151423,0.0028369341442148637,0.0034230846036517964,1.0,0.006183783980297779,0.004849784119930696,0.002178531817987735,0.01204201266583409,0.5367232887436078,0.005365747697804386,0.002044784760237733,0.0028254654045131076,0.0025036357544822125,0.0021819228934904867,0.0024919959491294884,0.0022346319784139973,0.017932650024073623,0.002506451293082503,0.0021530245485279547 | CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)CC)C)C(C)C | OWUREPXBPJFMOK | C35H61N3O9 | C35H61N3NaO9 | 667.441782 | 690.431 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000809 | 59.05,156.0682,172.0757,173.0835,184.0631,198.0913,199.0866,200.0706,209.0709,212.058,212.1066,213.1144,223.0859,224.0941,227.0815,237.0641,239.1175,251.0797,252.0875,267.1121 | 0.08108108108108109,0.0920920920920921,0.35135135135135137,0.03403403403403404,0.44744744744744747,0.07507507507507508,1.0,0.03403403403403404,0.04104104104104104,0.062062062062062065,0.03903903903903904,0.031031031031031032,0.03403403403403404,0.10510510510510511,0.1011011011011011,0.1941941941941942,0.08308308308308308,0.03403403403403404,0.5225225225225225,0.04904904904904905 | CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC | ALVTZOKFXMRGEB | C13H16N2O3S2 | C13H17N2O3S2 | 312.059724 | 313.067 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000812 | 172.0757,199.0866,217.0972,227.0815,239.1178,240.1012,244.0495,245.0921,252.0875,257.0539,267.1124,285.1229,295.1073,303.1334 | 0.05405405405405406,0.47847847847847846,0.03903903903903904,1.0,0.07607607607607608,0.037037037037037035,0.04004004004004004,0.04104104104104104,0.1921921921921922,0.03903903903903904,0.7037037037037037,0.10710710710710711,0.4124124124124124,0.6126126126126126 | CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC | ALVTZOKFXMRGEB | C13H16N2O3S2 | C13H17N2O3S2 | 312.059724 | 313.067 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000813 | 59.0499,172.0757,184.0631,199.0866,213.114,227.0815,239.1177,252.0875,267.1126,295.1076,303.1343 | 0.03803803803803804,0.16016016016016016,0.06106106106106106,1.0,0.03303303303303303,0.5925925925925926,0.12312312312312312,0.4094094094094094,0.35835835835835833,0.07007007007007007,0.07307307307307308 | CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC | ALVTZOKFXMRGEB | C13H16N2O3S2 | C13H17N2O3S2 | 312.059724 | 313.067 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000814 | 59.05,156.0682,172.0757,173.0835,184.0631,198.0913,199.0866,200.0706,209.0709,212.058,212.1066,213.1144,223.0859,224.0941,227.0815,237.0641,239.1175,251.0797,252.0875,267.1121 | 0.08229851,0.09340083999999998,0.35227393999999995,0.03547044,0.4480449,0.07658199,1.0,0.0359386,0.04240978,0.06348206,0.0401237,0.03246109,0.03558313,0.10612384000000001,0.10273225,0.19578053,0.08494272,0.03571973,0.52317738,0.05073023 | CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC | ALVTZOKFXMRGEB | C13H16N2O3S2 | C13H17N2O3S2 | 312.059724 | 313.067 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000815 | 59.0499,172.0757,184.0631,199.0866,213.114,227.0815,239.1177,252.0875,267.1126,295.1076,303.1343 | 0.03969612,0.16155471999999999,0.062031609999999994,1.0,0.03406288,0.5934272899999999,0.12417083999999999,0.41091866000000005,0.35941467000000005,0.07154607,0.0741779 | CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC | ALVTZOKFXMRGEB | C13H16N2O3S2 | C13H17N2O3S2 | 312.059724 | 313.067 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000816 | 172.0757,199.0866,217.0972,227.0815,239.1178,240.1012,244.0495,245.0921,252.0875,257.0539,267.1124,285.1229,295.1073,303.1334 | 0.055112940000000006,0.47923892,0.040087210000000005,1.0,0.07756154,0.03849814,0.041812129999999996,0.04218223,0.19392679999999998,0.040921940000000004,0.70447867,0.10879301999999999,0.41340141,0.61396938 | CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC | ALVTZOKFXMRGEB | C13H16N2O3S2 | C13H17N2O3S2 | 312.059724 | 313.067 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000819 | 81.0699,91.0542,93.0699,95.0491,105.0699,107.0855,119.0855,131.0855,133.1012,143.0855,159.1168,195.0628 | 0.04104104104104104,0.03303303303303303,0.04704704704704705,0.07107107107107107,0.08108108108108109,0.03903903903903904,0.056056056056056056,0.04504504504504504,0.12412412412412413,0.037037037037037035,0.05105105105105105,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 50 | test | false |
MassSpecGymID0000820 | 66.3667,67.0542,69.0342,69.3875,77.7286,78.6657,79.0542,80.948,81.0699,83.0491,85.0948,93.0699,95.0491,95.0855,95.3365,105.0699,107.0855,109.0648,111.0441,113.0597,119.0855,121.0648,123.0804,125.0597,127.0754,131.0855,133.1012,137.0597,143.0855,145.1012,147.1168,157.1012,159.1168,161.0961,163.1118,171.1168,175.1118,183.1168,185.1325,187.1118,188.1618,188.5308,189.1274,193.1223,195.1168,201.1274,203.1431,213.1274,215.9373,219.138,231.138,233.9621,249.1485,254.0321,276.3832 | 0.03803803803803804,0.05005005005005005,0.04704704704704705,0.037037037037037035,0.036036036036036036,0.035035035035035036,0.05805805805805806,0.036036036036036036,0.7667667667667668,0.24324324324324326,0.044044044044044044,0.21621621621621623,0.09509509509509509,0.05205205205205205,0.036036036036036036,0.45345345345345345,0.8158158158158159,0.6036036036036037,0.07507507507507508,0.05205205205205205,0.05005005005005005,0.06906906906906907,0.5285285285285285,0.17717717717717718,0.05105105105105105,0.1831831831831832,0.16716716716716717,0.08008008008008008,0.18618618618618618,0.055055055055055056,0.05305305305305305,0.2912912912912913,0.07207207207207207,0.3083083083083083,0.04804804804804805,0.2072072072072072,0.15815815815815815,0.07807807807807808,0.3743743743743744,0.056056056056056056,0.04904904904904905,0.04904904904904905,0.26626626626626626,0.6006006006006006,0.1941941941941942,0.28928928928928926,0.32732732732732733,0.3613613613613614,0.04104104104104104,0.0890890890890891,1.0,0.04604604604604605,0.6706706706706707,0.03803803803803804,0.05305305305305305 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000821 | 53.2301,69.0335,79.0542,81.0335,81.0699,83.0491,93.0699,95.0491,95.0855,105.0699,107.0855,109.0648,113.0597,119.0491,119.0855,121.0648,123.0804,125.0597,129.0699,131.0855,133.1012,135.0804,141.9059,143.0855,145.1012,147.1168,149.0961,157.1012,159.1168,161.0961,169.1012,171.1168,173.1325,175.1118,183.1168,185.1325,187.1118,189.1274,193.1223,195.1168,201.1274,203.1431,210.9873,213.1274,231.138,242.1149,249.1485,292.954,398.8483,410.0944 | 0.04804804804804805,0.09309309309309309,0.05305305305305305,0.07207207207207207,0.9369369369369369,0.36536536536536535,0.2752752752752753,0.11211211211211211,0.07307307307307308,0.44344344344344344,1.0,0.5605605605605606,0.08308308308308308,0.07107107107107107,0.0980980980980981,0.23123123123123124,0.34934934934934936,0.09009009009009009,0.06306306306306306,0.2082082082082082,0.06406406406406406,0.062062062062062065,0.05905905905905906,0.36736736736736736,0.13113113113113112,0.10710710710710711,0.07307307307307308,0.35535535535535534,0.21921921921921922,0.25825825825825827,0.06306306306306306,0.13913913913913914,0.07307307307307308,0.23323323323323322,0.0890890890890891,0.4444444444444444,0.06006006006006006,0.07507507507507508,0.3863863863863864,0.2802802802802803,0.25125125125125125,0.0990990990990991,0.06406406406406406,0.24224224224224225,0.6716716716716716,0.05805805805805806,0.14114114114114115,0.055055055055055056,0.05905905905905906,0.05805805805805806 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000822 | 195.0628,443.204 | 1.0,0.21421421421421422 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 30 | test | false |
MassSpecGymID0000823 | 195.0628,443.204 | 0.03203203203203203,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 10 | test | false |
MassSpecGymID0000824 | 105.0699,107.0855,109.0648,137.0597,161.0961,185.1325,193.1223,213.1274,231.138,249.1485,403.2115,421.2221 | 0.03203203203203203,0.03403403403403404,0.04604604604604605,0.05105105105105105,0.031031031031031032,0.03403403403403404,0.036036036036036036,0.05105105105105105,0.32732732732732733,1.0,0.06806806806806807,0.12812812812812813 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 10 | test | true |
MassSpecGymID0000825 | 195.0628,443.204 | 1.0,0.07107107107107107 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 35 | test | false |
MassSpecGymID0000826 | 55.0549,63.128,67.0542,69.0335,79.0542,81.0699,83.0491,90.977,91.0542,93.0699,95.0491,95.0855,105.0699,106.7353,107.0855,109.0648,117.0699,119.0855,121.0648,123.0804,125.0597,129.0699,129.1652,131.0855,133.1012,139.8399,143.0855,145.1012,147.1168,155.0855,156.0934,157.1012,161.0961,170.109,175.1118,175.7122,183.1168,201.1274,222.3182,295.4428,353.4109 | 0.0970970970970971,0.04104104104104104,0.08008008008008008,0.06106106106106106,0.22722722722722724,1.0,0.3303303303303303,0.07007007007007007,0.12012012012012012,0.43843843843843844,0.1971971971971972,0.2072072072072072,0.6346346346346347,0.042042042042042045,0.6766766766766766,0.25725725725725723,0.06706706706706707,0.0920920920920921,0.08708708708708708,0.38238238238238237,0.08608608608608609,0.07207207207207207,0.04604604604604605,0.10810810810810811,0.1871871871871872,0.04804804804804805,0.3003003003003003,0.16616616616616617,0.0920920920920921,0.06906906906906907,0.06506506506506507,0.07607607607607608,0.3033033033033033,0.062062062062062065,0.07107107107107107,0.05305305305305305,0.04504504504504504,0.06406406406406406,0.05405405405405406,0.056056056056056056,0.05005005005005005 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000827 | 195.0628,443.204 | 0.4794794794794795,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 20 | test | false |
MassSpecGymID0000828 | 81.0699,83.0491,105.0699,107.0855,109.0648,123.0804,125.0597,137.0597,157.1012,161.0961,185.1325,189.1274,193.1223,195.1168,201.1274,203.1431,213.1274,219.138,231.138,249.1485 | 0.11211211211211211,0.05905905905905906,0.0940940940940941,0.17517517517517517,0.21021021021021022,0.08508508508508508,0.08808808808808809,0.10510510510510511,0.04604604604604605,0.08708708708708708,0.16316316316316315,0.031031031031031032,0.26226226226226224,0.08508508508508508,0.09009009009009009,0.08108108108108109,0.13413413413413414,0.07207207207207207,0.6496496496496497,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000829 | 81.0699,91.0542,93.0699,95.0491,105.0699,107.0855,119.0855,131.0855,133.1012,143.0855,159.1168,195.0628 | 0.042214749999999995,0.034098130000000004,0.048882779999999994,0.0720628,0.08224018,0.04053541,0.05785982,0.046265419999999995,0.12516673,0.03847573,0.05234833,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 50 | test | false |
MassSpecGymID0000830 | 195.0628,443.204 | 1.0,0.07298013 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 35 | test | false |
MassSpecGymID0000831 | 195.0628,443.204 | 1.0,0.2154201 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 30 | test | false |
MassSpecGymID0000832 | 195.0628,443.204 | 0.48072843,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 20 | test | false |
MassSpecGymID0000833 | 195.0628,443.204 | 0.03322037,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H32NaO7 | 420.214282 | 443.2035 | [M+Na]+ | Orbitrap | 10 | test | false |
MassSpecGymID0000834 | 55.0549,63.128,67.0542,69.0335,79.0542,81.0699,83.0491,90.977,91.0542,93.0699,95.0491,95.0855,105.0699,106.7353,107.0855,109.0648,117.0699,119.0855,121.0648,123.0804,125.0597,129.0699,129.1652,131.0855,133.1012,139.8399,143.0855,145.1012,147.1168,155.0855,156.0934,157.1012,161.0961,170.109,175.1118,175.7122,183.1168,201.1274,222.3182,295.4428,353.4109 | 0.09868552,0.042714720000000005,0.08107570000000001,0.062238749999999995,0.22807115,1.0,0.33162391999999996,0.07133091,0.12166845999999999,0.4396159,0.19855050999999999,0.20877081,0.63576553,0.043504459999999995,0.6779666299999999,0.25853567,0.06879719,0.09309003,0.08898732000000001,0.38321929,0.08735201999999999,0.07348244,0.04742102,0.10930512,0.18893095,0.04934566,0.30106345,0.16770526,0.09314273999999999,0.07089745,0.06670401,0.07765825,0.30489641,0.06325287,0.07286469000000001,0.05454271,0.04685312,0.06500628,0.05557715,0.05729596,0.051059190000000004 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000835 | 53.2301,69.0335,79.0542,81.0335,81.0699,83.0491,93.0699,95.0491,95.0855,105.0699,107.0855,109.0648,113.0597,119.0491,119.0855,121.0648,123.0804,125.0597,129.0699,131.0855,133.1012,135.0804,141.9059,143.0855,145.1012,147.1168,149.0961,157.1012,159.1168,161.0961,169.1012,171.1168,173.1325,175.1118,183.1168,185.1325,187.1118,189.1274,193.1223,195.1168,201.1274,203.1431,210.9873,213.1274,231.138,242.1149,249.1485,292.954,398.8483,410.0944 | 0.04982187,0.09479288999999999,0.05422216,0.07372252,0.9375199999999999,0.36635405,0.27682437,0.11346135,0.07482513,0.44419908999999996,1.0,0.56159175,0.08418279999999999,0.07263561,0.09986292000000001,0.23205677000000002,0.35099881000000005,0.09108897,0.06488162,0.20985807,0.06532479000000001,0.06384518,0.06079135,0.36857132,0.13292458999999998,0.10860104,0.07464975,0.35647899000000005,0.22077908999999998,0.2599225,0.06459428,0.14038382,0.07428843,0.23400411,0.09071506,0.44562688,0.06182006,0.07612457,0.38722439000000003,0.28166036,0.25226098,0.10062652999999999,0.06572448,0.24374361,0.67259606,0.059892839999999996,0.14225677,0.056999259999999996,0.06010314,0.05983046 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000836 | 66.3667,67.0542,69.0342,69.3875,77.7286,78.6657,79.0542,80.948,81.0699,83.0491,85.0948,93.0699,95.0491,95.0855,95.3365,105.0699,107.0855,109.0648,111.0441,113.0597,119.0855,121.0648,123.0804,125.0597,127.0754,131.0855,133.1012,137.0597,143.0855,145.1012,147.1168,157.1012,159.1168,161.0961,163.1118,171.1168,175.1118,183.1168,185.1325,187.1118,188.1618,188.5308,189.1274,193.1223,195.1168,201.1274,203.1431,213.1274,215.9373,219.138,231.138,233.9621,249.1485,254.0321,276.3832 | 0.039684819999999996,0.0516287,0.0480202,0.03890237,0.03711154,0.03644651,0.059574680000000005,0.03730073,0.76736475,0.24428139999999998,0.04531931,0.21730725,0.09637338,0.0538283,0.037498300000000005,0.45458671,0.8169237800000001,0.60492797,0.07600615000000001,0.05367181000000001,0.05189468,0.07087310000000001,0.52952962,0.17834976000000002,0.05238139,0.18457347,0.16808281,0.08184751999999999,0.18711257,0.056472249999999995,0.054662569999999994,0.29273308,0.07302008,0.30938476000000004,0.049088700000000006,0.20840217,0.15987871,0.07925891,0.37535673,0.057513589999999996,0.05014516,0.05046092,0.26753143,0.6017316300000001,0.19557671,0.29095228,0.32871062,0.36276304000000004,0.04255184,0.09092237,1.0,0.04772962,0.6711303599999999,0.03976905,0.05460163 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000837 | 81.0699,83.0491,105.0699,107.0855,109.0648,123.0804,125.0597,137.0597,157.1012,161.0961,185.1325,189.1274,193.1223,195.1168,201.1274,203.1431,213.1274,219.138,231.138,249.1485 | 0.11301796,0.06069256,0.09546128,0.17687076999999998,0.2114366,0.08666287,0.08986516,0.1064096,0.04742064,0.08841588,0.16411808,0.03235196,0.26301843999999996,0.08601786,0.09121629,0.08245269000000001,0.13503738,0.07325273,0.65083725,1.0 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000838 | 105.0699,107.0855,109.0648,137.0597,161.0961,185.1325,193.1223,213.1274,231.138,249.1485,403.2115,421.2221 | 0.03390189,0.03511217,0.04747791999999999,0.05269939,0.03286607,0.03511213,0.037524289999999995,0.05283028,0.32863079,1.0,0.06962615,0.12978576 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO | QFKRKMXPKBHGGO | C23H32O7 | C23H33O7 | 420.214224 | 421.2215 | [M+H]+ | Orbitrap | 10 | test | true |
MassSpecGymID0000839 | 204.0516,256.1319,277.1084,289.072,305.1033,316.0829,317.0907,330.0985,332.0904,333.0982,348.1091,349.1169,358.1662,374.1611,385.1533,386.1611,402.1561,417.1795 | 0.03203203203203203,0.06506506506506507,0.03303303303303303,0.05105105105105105,0.07707707707707707,0.07007007007007007,0.05205205205205205,0.03203203203203203,0.2732732732732733,0.04704704704704705,1.0,0.24224224224224225,0.06006006006006006,0.15015015015015015,0.044044044044044044,0.1891891891891892,0.07307307307307308,0.2042042042042042 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000840 | 108.0556,111.0553,119.024,161.0458,162.0298,197.0709,204.0516,214.0737,214.1226,256.1332,260.0931,261.0771,263.0927,274.0849,275.0927,277.1084,281.1285,288.088,289.072,305.1033,306.0985,316.0829,317.0907,318.0985,320.1142,330.0985,332.0904,333.087,334.0934,342.1349,344.1506,348.1091,349.1169,358.1662,370.1298,374.1611,386.1611,402.1561 | 0.043043043043043044,0.03403403403403404,0.044044044044044044,0.04904904904904905,0.03203203203203203,0.0920920920920921,0.13513513513513514,0.06406406406406406,0.15315315315315314,0.1061061061061061,0.03903903903903904,0.13313313313313313,0.08008008008008008,0.21121121121121122,0.03403403403403404,0.20520520520520522,0.037037037037037035,0.0920920920920921,0.5715715715715716,0.2022022022022022,0.05405405405405406,0.44844844844844844,0.38038038038038036,0.062062062062062065,0.08708708708708708,0.05805805805805806,0.3933933933933934,0.09309309309309309,0.042042042042042045,0.04904904904904905,0.04004004004004004,1.0,0.0960960960960961,0.13713713713713713,0.06606606606606606,0.24924924924924924,0.22322322322322322,0.06806806806806807 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000841 | 332.0904,348.1091,349.1169,374.1611,386.1611,416.1717,417.1795,448.1979 | 0.031031031031031032,0.29429429429429427,0.15315315315315314,0.035035035035035036,0.06906906906906907,0.05005005005005005,1.0,0.1041041041041041 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000842 | 417.1795,448.1979 | 0.5405405405405406,1.0 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000843 | 69.0699,81.0447,93.0447,106.04,107.0478,108.0556,111.0553,118.04,119.024,121.0396,133.0509,161.0458,162.0298,169.076,171.0553,181.0886,185.0709,196.1121,197.0709,198.0662,199.0488,204.0516,214.0737,214.1226,219.0791,233.0822,234.0662,234.09,235.0978,245.0808,246.0887,260.0931,261.0771,262.0849,263.0927,274.0849,275.0927,277.1097,288.088,289.072,289.0958,290.0798,301.072,305.0921,316.0829,317.0907,318.0985,320.1142,333.0856,342.1349,344.1506,348.1091,358.1662,374.1611 | 0.05405405405405406,0.21121121121121122,0.031031031031031032,0.1001001001001001,0.19119119119119118,0.21121121121121122,0.05005005005005005,0.07007007007007007,0.16716716716716717,0.04104104104104104,0.05205205205205205,0.06006006006006006,0.04504504504504504,0.08208208208208208,0.05405405405405406,0.09509509509509509,0.037037037037037035,0.05105105105105105,0.14914914914914915,0.035035035035035036,0.04104104104104104,0.13113113113113112,0.07607607607607608,0.17717717717717718,0.04504504504504504,0.05205205205205205,0.05305305305305305,0.12812812812812813,0.05305305305305305,0.07307307307307308,0.14614614614614616,0.18118118118118118,1.0,0.07207207207207207,0.13313313313313313,0.24324324324324326,0.04604604604604605,0.11611611611611612,0.15215215215215216,0.3843843843843844,0.0920920920920921,0.05405405405405406,0.07607607607607608,0.04704704704704705,0.2732732732732733,0.3083083083083083,0.03203203203203203,0.031031031031031032,0.035035035035035036,0.05405405405405406,0.035035035035035036,0.057057057057057055,0.044044044044044044,0.035035035035035036 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000844 | 69.0699,81.0447,93.0447,106.04,107.0478,108.0556,111.0553,118.04,119.024,121.0396,133.0509,161.0458,162.0298,169.076,171.0553,181.0886,185.0709,196.1121,197.0709,198.0662,199.0488,204.0516,214.0737,214.1226,219.0791,233.0822,234.0662,234.09,235.0978,245.0808,246.0887,260.0931,261.0771,262.0849,263.0927,274.0849,275.0927,277.1097,288.088,289.072,289.0958,290.0798,301.072,305.0921,316.0829,317.0907,318.0985,320.1142,333.0856,342.1349,344.1506,348.1091,358.1662,374.1611 | 0.0558863,0.21254999000000002,0.032827510000000004,0.10169715,0.19252319,0.21242073,0.05175572,0.0713844,0.16899567000000001,0.0427214,0.05380642,0.0616408,0.046172250000000005,0.08330955,0.05544194,0.09660837000000001,0.03834,0.052719459999999996,0.15060995,0.03687874,0.042336080000000005,0.13244382999999998,0.07787999,0.17845604,0.04662725,0.053262470000000006,0.05442604,0.1293613,0.05480396,0.07432198,0.14748998,0.18236567,1.0,0.07395428,0.13459586,0.24446756,0.047330899999999995,0.11763918999999999,0.15348893,0.38549162000000003,0.0931724,0.05598448,0.07757743,0.04857467,0.27498385,0.30940277,0.03305867,0.03275638,0.03636715,0.05573298,0.03643594,0.05816142,0.04520804,0.03608217 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000845 | 108.0556,111.0553,119.024,161.0458,162.0298,197.0709,204.0516,214.0737,214.1226,256.1332,260.0931,261.0771,263.0927,274.0849,275.0927,277.1084,281.1285,288.088,289.072,305.1033,306.0985,316.0829,317.0907,318.0985,320.1142,330.0985,332.0904,333.087,334.0934,342.1349,344.1506,348.1091,349.1169,358.1662,370.1298,374.1611,386.1611,402.1561 | 0.04417588,0.03537568,0.04597001,0.050435270000000004,0.03307512,0.09301647,0.13640792,0.06553918,0.15476083,0.10785057,0.040154249999999996,0.13419292,0.08121494,0.21287652,0.035498249999999995,0.20632713,0.03874643,0.09324216,0.57299503,0.20340075999999999,0.05562856,0.44938766999999996,0.38162503000000003,0.06344287,0.08887072,0.05977188,0.39421541,0.09416378,0.043474149999999996,0.0508385,0.04129156,1.0,0.09743062999999999,0.1386412,0.06708266,0.25057328,0.22408586,0.06967167 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000846 | 204.0516,256.1319,277.1084,289.072,305.1033,316.0829,317.0907,330.0985,332.0904,333.0982,348.1091,349.1169,358.1662,374.1611,385.1533,386.1611,402.1561,417.1795 | 0.03306211,0.06639596,0.03440447,0.052330629999999996,0.07880999,0.07106762999999999,0.05354898,0.03371079,0.27496604,0.04807231,1.0,0.24351917,0.06156311,0.15148596,0.04563053,0.19040555999999997,0.07465577,0.20541955 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000847 | 332.0904,348.1091,349.1169,374.1611,386.1611,416.1717,417.1795,448.1979 | 0.03268385,0.29503450000000003,0.15471446,0.03693779,0.07035917,0.05149121,1.0,0.1055318 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000848 | 417.1795,448.1979 | 0.5411959199999999,1.0 | CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC | SOHAVULMGIITDH | C24H25N5O4 | C24H26N5O4 | 447.190124 | 448.1974 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000849 | 70.0659,180.0808,192.0808,197.1073,208.0757,208.0968,221.1073,223.123,225.1022,237.1022,243.1128,245.1285,268.1444,277.1335,305.1285 | 0.06606606606606606,0.15815815815815815,0.06406406406406406,0.13413413413413414,1.0,0.05805805805805806,0.062062062062062065,0.8128128128128128,0.5025025025025025,0.036036036036036036,0.037037037037037035,0.08108108108108109,0.22822822822822822,0.08508508508508508,0.04504504504504504 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000850 | 208.0757,223.123,225.1022,251.1179,268.1444,305.1285,325.1547,348.1707,592.2918,610.3024 | 0.0990990990990991,0.12312312312312312,0.12312312312312312,0.03403403403403404,0.93993993993994,0.13913913913913914,0.08708708708708708,0.19019019019019018,0.12112112112112113,1.0 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000851 | 70.0659,180.0808,197.1073,208.0757,223.123,225.1022,243.1128,245.1285,251.1179,268.1444,277.1335,305.1285,320.1757,325.1547,348.1707 | 0.05405405405405406,0.03203203203203203,0.1021021021021021,0.5735735735735735,0.6406406406406406,0.5535535535535535,0.03403403403403404,0.06806806806806807,0.06106106106106106,1.0,0.06006006006006006,0.15515515515515516,0.035035035035035036,0.10710710710710711,0.13313313313313313 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000852 | 70.0659,120.0808,167.073,180.0808,182.0964,190.0651,191.073,192.0808,194.0964,197.1073,207.0679,207.0917,208.0757,208.0995,221.1073,223.123,225.1022 | 0.08608608608608609,0.07407407407407407,0.04004004004004004,0.4894894894894895,0.04704704704704705,0.031031031031031032,0.12312312312312312,0.15615615615615616,0.05105105105105105,0.09109109109109109,0.16016016016016016,0.1041041041041041,1.0,0.1981981981981982,0.07207207207207207,0.4094094094094094,0.15515515515515516 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000853 | 70.0659,120.0808,167.073,180.0808,182.0964,190.0651,191.073,192.0808,194.0964,197.1073,207.0679,207.0917,208.0757,208.0995,221.1073,223.123,225.1022 | 0.08780728,0.07529451,0.04176916,0.49024091,0.04880001,0.032798,0.12422426,0.15758265,0.052057479999999996,0.0924472,0.16150939,0.1050521,1.0,0.19926264,0.0737771,0.41099863,0.15636478 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000854 | 70.0659,180.0808,192.0808,197.1073,208.0757,208.0968,221.1073,223.123,225.1022,237.1022,243.1128,245.1285,268.1444,277.1335,305.1285 | 0.06715903,0.1592837,0.06536167,0.13529322,1.0,0.05934197,0.06316627999999999,0.81307762,0.50300897,0.03739382,0.03863866,0.0826505,0.22992188,0.08614165,0.04606945 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000855 | 70.0659,180.0808,197.1073,208.0757,223.123,225.1022,243.1128,245.1285,251.1179,268.1444,277.1335,305.1285,320.1757,325.1547,348.1707 | 0.055535310000000004,0.03322856,0.10342198,0.5744224299999999,0.64122314,0.55406336,0.03563001,0.06905249000000001,0.06272904,1.0,0.06186347,0.15633824000000002,0.03681811,0.1086069,0.13451774 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000856 | 208.0757,223.123,225.1022,251.1179,268.1444,305.1285,325.1547,348.1707,592.2918,610.3024 | 0.10068269,0.12471486000000001,0.12470068,0.03573107,0.9400657099999999,0.14048033999999998,0.0886177,0.19184835,0.12284427,1.0 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000858 | 199.039,211.039,213.0546,217.0495,225.0546,227.0339,241.0495,245.0444,255.0288,267.1016,268.073,269.0444,273.0393,283.0965,287.055,296.0679,311.0914,329.102 | 0.062062062062062065,0.036036036036036036,0.035035035035035036,0.031031031031031032,0.037037037037037035,0.1011011011011011,0.24124124124124124,0.22122122122122123,0.6366366366366366,0.12912912912912913,0.1881881881881882,0.3533533533533533,1.0,0.07407407407407407,0.3133133133133133,0.10710710710710711,0.4014014014014014,0.08308308308308308 | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C | MYDJDVOVZVSVIE | C18H16O6 | C18H17O6 | 328.094124 | 329.1014 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000859 | 245.0444,255.0288,269.0444,273.0393,287.055,311.0914,329.102 | 0.03303303303303303,0.08408408408408409,0.05905905905905906,1.0,0.43543543543543545,0.4114114114114114,0.9069069069069069 | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C | MYDJDVOVZVSVIE | C18H16O6 | C18H17O6 | 328.094124 | 329.1014 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000860 | 273.0393,287.055,311.0914,329.102 | 0.16316316316316315,0.07307307307307308,0.04904904904904905,1.0 | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C | MYDJDVOVZVSVIE | C18H16O6 | C18H17O6 | 328.094124 | 329.1014 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000861 | 199.039,211.039,213.0546,217.0495,225.0546,227.0339,241.0495,245.0444,255.0288,267.1016,268.073,269.0444,273.0393,283.0965,287.055,296.0679,311.0914,329.102 | 0.06305784,0.03725118,0.03610673,0.032284480000000004,0.03865379,0.10280175,0.24226186,0.22246208,0.63724111,0.13017072000000002,0.1891736,0.35408588,1.0,0.0756264,0.31432542,0.10855553000000001,0.40218936,0.08425401 | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C | MYDJDVOVZVSVIE | C18H16O6 | C18H17O6 | 328.094124 | 329.1014 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000862 | 245.0444,255.0288,269.0444,273.0393,287.055,311.0914,329.102 | 0.03466434,0.08527124999999999,0.06063147,1.0,0.43690639,0.41201958,0.9075051000000001 | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C | MYDJDVOVZVSVIE | C18H16O6 | C18H17O6 | 328.094124 | 329.1014 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000863 | 273.0393,287.055,311.0914,329.102 | 0.16468563,0.07484961,0.050720419999999995,1.0 | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C | MYDJDVOVZVSVIE | C18H16O6 | C18H17O6 | 328.094124 | 329.1014 | [M+H]+ | Orbitrap | 30 | val | true |
Subsets and Splits