ACCESSION: MSBNK-AAFC-AC000631
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: T-2 tetraol
CH$NAME: T-2 toxin tetraol
CH$NAME: 3-alpha,4-beta,8-alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-ene
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₂O₆
CH$EXACT_MASS: 298.14163
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO
CH$IUPAC: InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15?/m0/s1
CH$LINK: INCHIKEY ZAXZBJSXSOISTF-ZSTBYQRGSA-N
CH$LINK: CAS 34114-99-3
CH$LINK: PUBCHEM CID:3034745
CH$LINK: CHEMSPIDER 2299156
CH$LINK: KNAPSACK C00012637

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 2.26
AC$CHROMATOGRAPHY: NAPS_RTI 488
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 121.0645
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1484
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$SPLASH: splash10-006t-3900000000-f973095420d5d225f1b8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0544 C7H7+ 1.8
  93.0704 C7H9+ 5.5
  95.0495 C6H7O1+ 3.72
  97.065 C6H9O1+ 2.08
  105.0697 C8H9+ -1.79
  107.0857 C8H11+ 1.49
  109.0646 C7H9O1+ -1.82
  121.0645 C8H9O1+ -2.46
  129.0695 C10H9+ -3.01
  133.1009 C10H13+ -2.19
  145.1006 C11H13+ -4.08
  149.0956 C10H13O1+ -3.37
  175.1122 C12H15O1+ 2.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.7497 1887.4674072265625 161
  71.0768 1888.369384765625 161
  91.0542 2456.910400390625 210
  93.0699 2954.279296875 253
  95.0491 2985.488037109375 256
  97.0648 4264.5439453125 366
  105.0699 2458.185546875 210
  107.0855 2408.839599609375 206
  109.0648 2947.834716796875 252
  121.0648 11615.08203125 999
  129.0699 2278.92578125 195
  133.1012 2540.17431640625 217
  140.4219 2512.07470703125 215
  145.1012 10062.6259765625 865
  149.0961 2320.524658203125 198
  175.1118 3049.230712890625 261
//