ACCESSION: MSBNK-AAFC-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
//