ACCESSION: MSBNK-AAFC-AC000158
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 35; 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 Reference Standard (Level 1)

CH$NAME: HT-2 Toxin
CH$NAME: 12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₃₂O₈
CH$EXACT_MASS: 424.20971
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
CH$IUPAC: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
CH$LINK: INCHIKEY PNKLMTPXERFKEN-MLXHEQMXSA-N
CH$LINK: CAS 26934-87-2
CH$LINK: PUBCHEM CID:10093830
CH$LINK: CHEMSPIDER 8269366
CH$LINK: KNAPSACK C00012651
CH$LINK: COMPTOX DTXSID60891810

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 3.14
AC$CHROMATOGRAPHY: NAPS_RTI 931
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 345.1295
MS$FOCUSED_ION: PRECURSOR_M/Z 447.1984
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$SPLASH: splash10-0002-0579300000-f9a6310ee60c8929ad8e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0107 C2H4O2Na1+ 4.24
  95.0492 C6H7O1+ 0.57
  105.0699 C8H9+ 0.11
  119.0853 C9H11+ -2.02
  121.0646 C8H9O1+ -1.64
  131.0851 C10H11+ -3.36
  143.085 C11H11+ -3.77
  145.1007 C11H13+ -3.39
  157.1006 C12H13+ -3.77
  159.08 C11H11O1+ -2.83
  159.1159 C12H15+ -5.93
  169.1003 C13H13+ -5.27
  171.1158 C13H15+ -6.1
  173.0952 C12H13O1+ -5.21
  175.1109 C12H15O1+ -4.88
  185.0955 C13H13O1+ -3.25
  187.1109 C13H15O1+ -4.56
  197.0946 C12H14O1Na1+ 4.58
  199.1112 C14H15O1+ -2.78
  203.1058 C13H15O2+ -4.25
  204.114 C13H16O2+ -2.4
  205.1213 C13H17O2+ -4.95
  213.088 C12H14O2Na1+ -2.85
  227.1044 C13H16O2Na1+ 0.62
  255.0984 C14H16O3Na1+ -3.02
  263.1271 C15H19O4+ -2.61
  267.0979 C15H16O3Na1+ -4.75
  285.1086 C15H18O4Na1+ -3.97
  303.1196 C15H20O5Na1+ -2.29
  327.119 C17H20O5Na1+ -3.96
  345.1295 C17H22O6Na1+ -3.93
  429.1881 C22H30O7Na1+ -0.64
  447.1972 C22H32O8Na1+ -3.88
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  83.0103 47737.51171875 42
  95.0491 35340.90234375 31
  105.0699 95343.046875 86
  119.0855 82313.484375 74
  121.0648 36220.7265625 32
  131.0855 39270.40234375 34
  143.0855 50196.06640625 44
  145.1012 60158.3046875 53
  157.1012 100426.7578125 90
  159.0804 44020.23828125 39
  159.1168 41368.53515625 36
  169.1012 38251.62109375 33
  171.1168 47914.26953125 42
  173.0961 48514.84375 43
  175.1118 47133.98828125 42
  185.0961 50383.953125 44
  187.1118 45570.49609375 40
  197.0937 44843.671875 39
  199.1118 35405.79296875 31
  203.1067 74083.6953125 66
  204.1145 41182.2265625 36
  205.1223 44048.8984375 39
  213.0886 77980.0625 70
  227.1043 66769.2265625 59
  255.0992 37883.9140625 33
  263.1278 48773.75 43
  267.0992 48375.01171875 43
  285.1097 708459.3125 645
  303.1203 89493.859375 80
  327.1203 181694.03125 164
  345.1309 1095799.375 999
  429.1884 56373.98046875 50
  447.1989 521516.96875 474
//