ACCESSION: MSBNK-AAFC-AC000630
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 35; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.26
AC$CHROMATOGRAPHY: NAPS_RTI 488
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 121.0646
MS$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$SPLASH: splash10-006t-2910000000-3a089eb46f9c805dd9b9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0495 C6H7O1+ 3.72
  97.0649 C6H9O1+ 1.05
  105.0696 C8H9+ -2.74
  107.0851 C8H11+ -4.11
  109.0646 C7H9O1+ -1.82
  121.0646 C8H9O1+ -1.64
  131.0849 C10H11+ -4.88
  145.1005 C11H13+ -4.77
  149.0957 C10H13O1+ -2.7
  161.0954 C11H13O1+ -4.36
  163.1112 C11H15O1+ -3.4
  171.1172 C13H15+ 2.08
  173.0952 C12H13O1+ -5.21
  175.1114 C12H15O1+ -2.02
  185.096 C13H13O1+ -0.55
  187.1104 C13H15O1+ -7.24
  191.1062 C12H15O2+ -2.43
  199.1104 C14H15O1+ -6.8
  203.106 C13H15O2+ -3.27
  215.1055 C14H15O2+ -5.41
  245.1172 C15H17O3+ -0.11
  263.1263 C15H19O4+ -5.66
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  54.6811 2008.0771484375 135
  65.5131 1788.5750732421875 120
  68.6955 2036.3201904296875 137
  82.7545 1858.2225341796875 125
  95.0491 2979.206298828125 201
  97.0648 9872.95703125 670
  105.0699 5318.16650390625 360
  107.0855 3092.86572265625 209
  109.0648 3600.285888671875 243
  118.7935 2256.13818359375 152
  121.0648 14702.1982421875 999
  124.3814 2182.23095703125 147
  131.0855 2576.909423828125 174
  142.3918 1995.3299560546875 134
  145.1012 8781.9912109375 596
  149.0961 4795.5234375 325
  161.0961 4670.8857421875 316
  163.1118 3934.448486328125 266
  171.1168 3317.301025390625 224
  173.0961 4225.5009765625 286
  175.1118 3975.822509765625 269
  185.0961 2619.2734375 177
  187.1118 2654.78369140625 179
  191.1067 10615.064453125 721
  199.1118 2948.7060546875 199
  203.1067 4871.109375 330
  215.1067 2351.22265625 158
  227.1092 2766.274169921875 187
  245.1172 2676.066650390625 181
  263.1278 3927.693115234375 266
//