ACCESSION: MSBNK-AAFC-AC000605
RECORD_TITLE: Satratoxin H; 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$NAME: Satratoxin H
CH$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$FOCUSED_ION: BASE_PEAK 105.0707
MS$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$SPLASH: splash10-052f-7900000000-06a18e2eb831dbad51a9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0551 C7H7+ 9.49
  93.0706 C7H9+ 7.65
  95.05 C6H7O1+ 8.98
  105.0707 C8H9+ 7.73
  107.0501 C7H7O1+ 8.91
  109.0656 C7H9O1+ 7.35
  117.0709 C9H9+ 8.64
  119.0864 C9H11+ 7.22
  129.0702 C10H9+ 2.42
  133.0654 C9H9O1+ 4.52
  142.0784 C11H10+ 4.83
  143.0866 C11H11+ 7.41
  145.1022 C11H13+ 6.95
  173.0603 C11H9O2+ 3.42
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0554 20743.08984375 127
  58.9604 15277.794921875 93
  65.0979 16858.083984375 103
  69.0342 16107.4794921875 98
  79.0552 78850.6484375 487
  81.0708 30414.412109375 187
  83.0503 23503.724609375 144
  91.0542 124974.265625 772
  93.0699 73825.7578125 456
  94.9832 19838.134765625 121
  95.0491 36233.7734375 223
  105.0699 161496.859375 999
  107.0491 21728.423828125 133
  109.0648 22953.064453125 141
  111.8211 19558.201171875 120
  117.0699 27465.265625 169
  119.0855 33996.75 209
  129.0699 19966.52734375 122
  133.0648 43482.8203125 268
  142.0777 20731.3046875 127
  143.0855 26340.41796875 162
  144.6812 17026.130859375 104
  145.1012 22588.265625 138
  148.2863 18743.5625 115
  173.0597 81557.46875 504
  246.9985 17856.4296875 109
  271.9398 18169.28125 111
//