MassBank Record: AC000586



 Satratoxin F; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000586
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Satratoxin F CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H34O10 CH$EXACT_MASS: 542.21518 CH$SMILES: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C CH$IUPAC: InChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5- CH$LINK: INCHIKEY SJCPVUVBUQDGKN-VXWIUBPCSA-N CH$LINK: CAS 73513-01-6 CH$LINK: PUBCHEM CID:101307900 CH$LINK: CHEMSPIDER 10204343 CH$LINK: KNAPSACK C00012627
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.45 AC$CHROMATOGRAPHY: NAPS_RTI 1083 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 105.0708 MS$FOCUSED_ION: PRECURSOR_M/Z 543.2219 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0ac3-3910000000-7d2b87888e0f107ea690 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0708 C7H9+ 9.8 95.0499 C6H7O1+ 7.93 95.0864 C7H11+ 9.04 97.0292 C5H5O2+ 8.2 99.0449 C5H7O2+ 8.52 105.0708 C8H9+ 8.68 107.0498 C7H7O1+ 6.11 107.0864 C8H11+ 8.03 109.0654 C7H9O1+ 5.52 117.0706 C9H9+ 6.08 119.05 C8H7O1+ 7.17 119.0864 C9H11+ 7.22 121.0653 C8H9O1+ 4.15 123.0446 C7H7O2+ 4.42 123.0812 C8H11O1+ 6.09 125.0608 C7H9O2+ 8.73 129.0705 C10H9+ 4.74 131.0862 C10H11+ 5.03 133.0652 C9H9O1+ 3.02 133.1017 C10H13+ 3.82 139.0759 C8H11O2+ 3.88 142.0789 C11H10+ 8.35 143.0859 C11H11+ 2.52 145.1016 C11H13+ 2.81 147.0806 C10H11O1+ 1.02 151.0396 C8H7O3+ 4.2 157.1016 C12H13+ 2.6 159.1173 C12H15+ 2.87 161.0602 C10H9O2+ 3.05 161.0966 C11H13O1+ 3.09 165.0713 C13H9+ 8.55 170.1082 C13H14+ -4.81 171.1177 C13H15+ 5.0 175.0757 C11H11O2+ 1.94 183.1179 C14H15+ 5.77 185.1329 C14H17+ 2.18 189.0553 C11H9O3+ 3.61 189.1292 C13H17O1+ 9.49 195.1177 C15H15+ 4.39 201.1285 C14H17O1+ 5.44 203.0719 C12H11O3+ 8.03 203.1434 C14H19O1+ 1.68 213.1277 C15H17O1+ 1.38 231.1392 C15H19O2+ 5.33 460.0796 C25H16O9+ 1.61 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 60.6523 10848.068359375 45 65.8299 8789.50390625 36 69.0344 18011.63671875 76 73.4953 12173.796875 51 79.0553 56872.32421875 244 81.0708 143272.5 617 91.0552 44028.03125 189 93.0699 118830.640625 512 95.0491 22974.716796875 98 95.0855 52623.75 226 97.0284 23577.7890625 100 99.0441 57303.875 246 105.0699 231472.03125 999 107.0491 16851.8203125 71 107.0855 16197.1044921875 68 109.0648 53918.98046875 231 117.0699 12950.6728515625 54 119.0491 20914.646484375 89 119.0855 24876.0234375 106 121.0648 85513.53125 368 123.0441 15011.7490234375 63 123.0804 123742.640625 533 123.3092 13941.822265625 59 125.0597 15257.125 64 129.0699 22672.5390625 96 131.0855 85756.0546875 369 133.0648 11585.0927734375 49 133.1012 19640.619140625 83 139.0754 14067.0537109375 59 142.0777 14395.912109375 61 143.0855 107859.1484375 464 145.1012 25291.349609375 108 147.0804 16440.87109375 70 147.1184 15295.529296875 65 151.039 172763.171875 745 157.1012 90178.78125 388 159.1168 57752.3046875 248 161.0597 24004.30859375 102 161.0961 21003.029296875 89 165.0699 11567.224609375 48 170.109 15545.12890625 66 171.1168 25192.396484375 107 175.0754 16217.94140625 69 183.1168 24955.08203125 106 185.1325 50574.125 217 189.0546 15388.912109375 65 189.1274 16702.91015625 71 195.1168 27914.783203125 119 201.1274 46283.79296875 198 203.0703 16241.1259765625 69 203.1431 18128.048828125 77 213.1274 21500.080078125 91 231.138 47203.81640625 202 249.1517 12822.642578125 54 262.8772 12589.259765625 53 460.0789 11666.23046875 49 //

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