ACCESSION: MSBNK-AAFC-AC000604
RECORD_TITLE: Satratoxin H; 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$NAME: Satratoxin H
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: NAPS_RTI 989
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 105.0706
MS$FOCUSED_ION: PRECURSOR_M/Z 529.2427
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$SPLASH: splash10-0a7l-2910000000-305bae42bc026310f055
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.055 C7H7+ 8.39
  93.0708 C7H9+ 9.8
  95.05 C6H7O1+ 8.98
  105.0706 C8H9+ 6.78
  107.0865 C8H11+ 8.96
  109.0655 C7H9O1+ 6.44
  117.0707 C9H9+ 6.94
  121.0652 C8H9O1+ 3.32
  123.0812 C8H11O1+ 6.09
  125.0604 C7H9O2+ 5.53
  127.0399 C6H7O3+ 7.35
  133.0655 C9H9O1+ 5.28
  133.1017 C10H13+ 3.82
  139.0397 C7H7O3+ 5.28
  143.0862 C11H11+ 4.61
  145.0659 C10H9O1+ 7.6
  147.0814 C10H11O1+ 6.46
  149.0604 C9H9O2+ 4.64
  157.102 C12H13+ 5.14
  161.0965 C11H13O1+ 2.47
  175.0764 C11H11O2+ 5.94
  183.1172 C14H15+ 1.94
  185.133 C14H17+ 2.72
  189.0912 C12H13O2+ 0.99
  191.071 C11H11O3+ 3.82
  195.1185 C15H15+ 8.49
  199.0767 C13H11O2+ 6.73
  199.1132 C14H15O1+ 7.26
  201.0556 C12H9O3+ 4.88
  201.1267 C14H17O1+ -3.51
  219.0661 C12H11O4+ 4.2
  231.1393 C15H19O2+ 5.76
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  60.5828 13187.310546875 93
  79.0555 17332.55859375 123
  81.0708 75214.15625 540
  83.0502 24520.1484375 175
  91.0542 20953.337890625 149
  93.0699 27552.62109375 197
  95.0491 28419.001953125 203
  105.0699 138939.5 999
  106.543 17329.962890625 123
  107.0504 15504.7109375 110
  107.0855 26169.0859375 187
  109.0648 30427.78125 218
  115.3045 17021.93359375 121
  117.0699 23238.521484375 166
  121.0648 18255.689453125 130
  123.0804 25120.66796875 179
  125.0597 13960.9462890625 99
  127.039 31032.453125 222
  133.0648 28473.9375 203
  133.1012 17365.634765625 123
  139.039 18935.298828125 135
  143.0855 77394.8203125 556
  145.0648 34644.59765625 248
  147.0804 31210.40625 223
  149.0597 26791.33984375 191
  157.1012 30921.158203125 221
  161.0961 59603.1875 427
  175.0754 66348.390625 476
  183.1168 34322.5703125 246
  185.1325 29462.66015625 211
  189.091 18195.5859375 129
  191.0703 26475.759765625 189
  195.1168 19191.271484375 137
  199.0754 19686.796875 140
  199.1118 27724.677734375 198
  201.0546 34548.9921875 247
  201.1274 20429.95703125 146
  217.0881 22037.767578125 157
  219.0652 20692.388671875 147
  231.138 25954.375 185
//