MassBank Record: AC000587



 Satratoxin F; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000587
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 105.0707 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: splash10-052g-6900000000-194243242b6cd03267be PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0551 C7H7+ 9.49 93.0708 C7H9+ 9.8 95.05 C6H7O1+ 8.98 95.0864 C7H11+ 9.04 99.0449 C5H7O2+ 8.52 105.0707 C8H9+ 7.73 107.0496 C7H7O1+ 4.24 107.0863 C8H11+ 7.1 109.0656 C7H9O1+ 7.35 115.0549 C9H7+ 5.77 117.0705 C9H9+ 5.23 119.0863 C9H11+ 6.38 121.0654 C8H9O1+ 4.97 123.045 C7H7O2+ 7.67 123.081 C8H11O1+ 4.47 125.0608 C7H9O2+ 8.73 128.0631 C10H8+ 8.11 131.0861 C10H11+ 4.27 133.1018 C10H13+ 4.57 142.0781 C11H10+ 2.72 143.0863 C11H11+ 5.31 145.0641 C10H9O1+ -4.81 145.1017 C11H13+ 3.5 147.0805 C10H11O1+ 0.34 149.0603 C9H9O2+ 3.97 149.0972 C10H13O1+ 7.36 151.0391 C8H7O3+ 0.89 155.0862 C12H11+ 4.26 157.1023 C12H13+ 7.05 159.1173 C12H15+ 2.87 161.0609 C10H9O2+ 7.4 161.0961 C11H13O1+ -0.01 168.094 C13H12+ 3.77 171.1172 C13H15+ 2.08 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 52.5464 8448.1953125 32 53.0397 16821.890625 65 62.1327 8738.5224609375 33 67.0552 39252.2890625 155 69.0344 14054.9306640625 54 75.4385 10414.66015625 40 79.0551 85340.5078125 338 81.0347 23164.724609375 91 81.0709 134896.53125 535 81.9678 10065.1611328125 39 83.0501 11593.2724609375 45 91.0542 102321.46875 405 93.0699 110814.09375 439 95.0491 87603.25 347 95.0855 109288.6875 433 97.0295 16131.7275390625 63 99.0441 71946.2890625 285 100.0648 10430.5390625 40 105.0699 251548.09375 999 107.0491 17725.88671875 69 107.0855 51670.64453125 204 109.0648 26007.275390625 102 115.0542 16996.701171875 66 116.591 9341.337890625 36 117.0699 20051.421875 78 119.0855 48551.7265625 192 121.0648 61521.828125 243 123.0441 21384.40234375 84 123.0804 82641.7578125 327 125.0597 11870.7666015625 46 125.4863 10037.005859375 38 128.0621 12699.2060546875 49 129.0714 31437.396484375 123 131.0855 69263.3125 274 133.1012 21624.953125 84 142.0777 63142.8125 250 143.0855 82517.3125 327 145.0648 13181.439453125 51 145.1012 17109.578125 67 147.0804 18816.326171875 73 149.0597 11896.349609375 46 149.0961 16363.4384765625 64 151.039 75335.265625 298 155.0855 22805.326171875 89 157.1012 26365.744140625 103 159.1168 17374.4296875 68 161.0597 22089.828125 86 161.0961 14872.3291015625 58 168.0934 23781.47265625 93 170.1108 19384.07421875 76 171.1168 13236.7568359375 51 231.8004 11747.4873046875 45 257.6682 9478.884765625 36 526.1616 11169.9033203125 43 //

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