ACCESSION: MSBNK-AAFC-AC000585
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 231.1387
MS$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$SPLASH: splash10-0kh9-2930000000-906e894ab7fcbcb2ec35
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.055 C7H7+ 8.39
  93.0706 C7H9+ 7.65
  97.0292 C5H5O2+ 8.2
  99.0449 C5H7O2+ 8.52
  105.0707 C8H9+ 7.73
  107.0498 C7H7O1+ 6.11
  107.0862 C8H11+ 6.16
  109.0657 C7H9O1+ 8.27
  117.0708 C9H9+ 7.79
  119.0497 C8H7O1+ 4.65
  119.0862 C9H11+ 5.54
  121.0654 C8H9O1+ 4.97
  121.1017 C9H13+ 4.19
  123.0809 C8H11O1+ 3.66
  125.0599 C7H9O2+ 1.54
  129.0709 C10H9+ 7.84
  131.0862 C10H11+ 5.03
  133.0654 C9H9O1+ 4.52
  133.102 C10H13+ 6.07
  135.0443 C8H7O2+ 1.81
  135.0804 C9H11O1+ -0.37
  139.0763 C8H11O2+ 6.76
  143.0863 C11H11+ 5.31
  149.0598 C9H9O2+ 0.62
  151.0396 C8H7O3+ 4.2
  151.0762 C9H11O2+ 5.56
  153.0554 C8H9O3+ 5.11
  157.1017 C12H13+ 3.23
  159.1172 C12H15+ 2.24
  161.0602 C10H9O2+ 3.05
  161.0963 C11H13O1+ 1.23
  165.0549 C9H9O3+ 1.71
  169.05 C8H9O4+ 2.79
  169.1012 C13H13+ 0.05
  171.1177 C13H15+ 5.0
  173.1335 C13H17+ 5.8
  183.1164 C14H15+ -2.42
  185.097 C13H13O1+ 4.85
  185.1326 C14H17+ 0.56
  187.1123 C13H15O1+ 2.92
  189.0547 C11H9O3+ 0.43
  193.1229 C12H17O2+ 3.02
  195.118 C15H15+ 5.92
  201.1288 C14H17O1+ 6.93
  203.1433 C14H19O1+ 1.19
  213.1278 C15H17O1+ 1.85
  229.1246 C15H17O2+ 9.97
  231.1387 C15H19O2+ 3.17
  247.1339 C15H19O3+ 4.14
  249.0761 C13H13O5+ 1.44
  249.149 C15H21O3+ 1.89
  543.222 C29H35O10+ -0.85
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  51.3354 7813.279296875 32
  53.2058 7788.47607421875 32
  54.5259 8270.2822265625 34
  79.0553 17491.1015625 74
  81.0711 103236.2421875 445
  83.0504 9418.935546875 39
  91.0542 10880.833984375 46
  93.0699 100821.1640625 434
  95.0501 17102.990234375 72
  95.0865 42334.08984375 182
  97.0284 14407.380859375 61
  99.0441 70008.171875 301
  101.2104 8372.279296875 35
  105.0699 151716.546875 655
  105.9327 8561.248046875 36
  107.0491 16905.466796875 72
  107.0855 43001.9140625 184
  107.365 8913.83203125 37
  109.0317 9175.4755859375 38
  109.0648 88801.234375 383
  115.0405 10722.4736328125 45
  117.0699 10625.05859375 44
  119.0491 14225.111328125 60
  119.0855 20607.291015625 88
  121.0648 103273.546875 445
  121.1012 9106.115234375 38
  123.0804 106522.234375 459
  125.0597 37694.07421875 162
  129.0699 13769.732421875 58
  131.0855 20754.48046875 88
  133.0648 19643.953125 83
  133.1012 14418.560546875 61
  135.0441 14779.5556640625 62
  135.0804 13500.5546875 57
  139.0754 15055.783203125 64
  143.0855 74547.703125 321
  149.0597 12503.8525390625 53
  151.039 177120.28125 764
  151.0754 10330.1123046875 43
  153.0546 13513.5966796875 57
  157.1012 53167.51953125 228
  159.1168 46619.8359375 200
  161.0597 19189.619140625 81
  161.0961 15704.04296875 66
  165.0546 10631.6484375 44
  169.0495 17217.4140625 73
  169.1012 15320.3583984375 65
  171.1168 18952.853515625 80
  173.1325 11637.701171875 49
  183.1168 41108.18359375 176
  185.0961 12464.560546875 52
  185.1325 125282.71875 540
  187.1118 12757.9892578125 54
  189.0546 22993.6796875 98
  192.6014 10340.869140625 43
  193.1223 11250.3896484375 47
  195.1168 55643.6953125 239
  201.1274 83996.1015625 362
  203.0725 13767.40625 58
  203.1431 18047.009765625 77
  213.1274 98957.9375 426
  229.1223 10608.294921875 44
  231.138 231247.984375 999
  247.1329 17766.912109375 75
  249.0757 79800.765625 344
  249.1485 53583.765625 230
  277.0382 11577.734375 49
  522.8375 10269.029296875 43
  543.2225 18331.046875 78
//