ACCESSION: MSBNK-AAFC-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
//