ACCESSION: MSBNK-AAFC-AC000157
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 345.1296
MS$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$SPLASH: splash10-0002-0059700000-b67cddb12578ef30a053
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  157.1003 C12H13+ -5.68
  185.0955 C13H13O1+ -3.25
  213.0878 C12H14O2Na1+ -3.79
  255.0974 C14H16O3Na1+ -6.94
  263.1265 C13H20O4Na1+ 4.24
  285.1086 C15H18O4Na1+ -3.97
  303.1187 C15H20O5Na1+ -5.26
  327.1192 C17H20O5Na1+ -3.34
  345.1296 C17H22O6Na1+ -3.64
  429.1877 C22H30O7Na1+ -1.57
  447.1972 C22H32O8Na1+ -3.88
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  157.1012 33824.0 36
  185.0961 29917.638671875 32
  213.0886 30785.7734375 33
  255.0992 32185.63671875 34
  263.1254 29513.5234375 31
  285.1097 580769.125 643
  303.1203 44945.8515625 48
  327.1203 76295.484375 83
  345.1309 900701.6875 999
  429.1884 44750.359375 48
  447.1989 790984.9375 877
//