ACCESSION: MSBNK-AAFC-AC000608
RECORD_TITLE: Satratoxin H; LC-ESI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 551.2291
MS$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$SPLASH: splash10-0uk9-3749050000-ffbbe8459492893fa894
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  105.0708 C8H9+ 8.68
  119.0863 C9H11+ 6.38
  121.0658 C8H9O1+ 8.28
  121.102 C9H13+ 6.67
  145.1019 C11H13+ 4.88
  157.1004 C12H13+ -5.04
  159.1178 C12H15+ 6.01
  193.0479 C8H10O4Na1+ 4.02
  231.064 C13H11O4+ -5.11
  231.1382 C15H19O2+ 1.0
  241.0481 C12H10O4Na1+ 4.05
  259.058 C12H12O5Na1+ 1.21
  259.0941 C13H16O4Na1+ 0.08
  271.1313 C15H20O3Na1+ 3.05
  275.0912 C15H15O5+ -0.71
  303.0849 C14H16O6Na1+ 3.3
  321.0956 C14H18O7Na1+ 3.54
  551.2291 C29H36O9Na1+ 7.17
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.364 7017.880859375 55
  66.5551 7350.39794921875 57
  73.2876 6409.3515625 50
  79.0554 12148.11328125 96
  93.071 40808.10546875 325
  95.0503 11298.0166015625 89
  105.0699 30126.119140625 239
  115.3613 6521.60546875 51
  119.0855 38755.4765625 308
  121.0648 12305.400390625 97
  121.1012 11292.7841796875 89
  137.4562 8033.4033203125 63
  143.087 11949.03515625 94
  145.1012 9252.5107421875 73
  157.1012 9471.26171875 74
  159.1168 8687.82421875 68
  193.0471 43238.11328125 344
  231.0652 10835.6611328125 85
  231.138 9420.5478515625 74
  241.0471 15350.005859375 121
  259.0577 13161.1904296875 104
  259.0941 9748.5869140625 76
  271.1305 43801.56640625 349
  275.0914 16873.2109375 133
  303.0839 118866.7890625 949
  321.0945 107828.9296875 861
  546.2128 8169.68212890625 64
  551.2252 125033.75 999
//