ACCESSION: MSBNK-AAFC-AC000609
RECORD_TITLE: Satratoxin H; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
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$NAME: Satratoxin H
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₃₆O₉
CH$EXACT_MASS: 528.23593
CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@@]([C@@H]4O)(/C=C/C=C/C(=O)OC5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O
CH$IUPAC: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1
CH$LINK: INCHIKEY MUACSCLQRGEGOE-MOCAONITSA-N
CH$LINK: CAS 53126-64-0
CH$LINK: PUBCHEM CID:56928155
CH$LINK: CHEMSPIDER 16736977
CH$LINK: KNAPSACK C00012628

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$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: NAPS_RTI 989
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 119.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 551.2246
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-066u-6900000000-acede0db3cd30b0d6261
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0551 C7H7+ 9.49
  95.0862 C7H11+ 6.94
  105.0706 C8H9+ 6.78
  109.0294 C6H5O2+ 9.14
  117.0706 C9H9+ 6.08
  119.0863 C9H11+ 6.38
  131.0858 C10H11+ 1.98
  141.1257 C7H18O1Na1+ 4.95
  143.0859 C11H11+ 2.52
  159.1165 C12H15+ -2.16
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  64.9757 8123.05029296875 111
  67.0552 15320.396484375 211
  67.4004 7416.43798828125 101
  68.4822 6309.84521484375 86
  79.0552 42588.3515625 588
  81.0708 11308.5400390625 155
  83.0503 16193.0986328125 223
  91.0542 20458.34375 282
  93.071 34502.88671875 476
  95.0501 12860.6982421875 177
  95.0855 8952.4521484375 122
  105.0699 61534.65234375 850
  109.0284 7884.27587890625 108
  110.8353 7319.771484375 100
  117.0699 12497.38671875 171
  119.0855 72248.3671875 999
  131.0855 11316.7724609375 155
  141.125 7797.75732421875 106
  143.0855 30075.6015625 415
  151.7916 8942.9228515625 122
  159.1168 10297.5146484375 141
  187.5777 8714.0458984375 119
  218.3309 9058.0361328125 124
  274.6459 11720.7138671875 161
  310.2688 8269.74609375 113
  416.0237 8768.935546875 120
//