ACCESSION: MSBNK-AAFC-AC000629
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.26
AC$CHROMATOGRAPHY: NAPS_RTI 488
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 191.1058
MS$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$SPLASH: splash10-0095-2920000000-ed3ff5876bcdfb71e34b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0493 C6H7O1+ 1.62
  97.0652 C6H9O1+ 4.14
  105.0702 C8H9+ 2.97
  109.0651 C7H9O1+ 2.77
  119.0853 C9H11+ -2.02
  121.0649 C8H9O1+ 0.84
  123.0076 C6H3O3+ -0.5
  125.0598 C7H9O2+ 0.74
  145.1012 C11H13+ 0.06
  149.0961 C10H13O1+ -0.01
  157.1021 C12H13+ 5.78
  163.1116 C11H15O1+ -0.94
  173.0957 C12H13O1+ -2.32
  175.1116 C12H15O1+ -0.88
  179.107 C11H15O2+ 1.88
  185.0956 C13H13O1+ -2.71
  191.1058 C12H15O2+ -4.52
  199.1128 C14H15O1+ 5.25
  217.1222 C14H17O2+ -0.53
  245.117 C15H17O3+ -0.92
  263.1284 C15H19O4+ 2.33
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  51.27 1741.006591796875 82
  53.6514 1717.3564453125 81
  57.2511 1704.5439453125 80
  57.2743 2001.8397216796875 95
  59.9919 1737.4873046875 82
  64.4842 1954.0045166015625 92
  68.7746 1937.2830810546875 92
  94.6698 2130.549560546875 101
  95.0491 4472.8154296875 213
  97.0648 11133.9765625 533
  105.0699 3028.187255859375 144
  109.0648 4760.830078125 227
  110.6575 2452.410888671875 116
  119.0855 2403.28271484375 114
  121.0648 14259.4306640625 684
  123.0077 2359.038330078125 112
  125.0597 5205.95263671875 249
  145.1012 5000.84716796875 239
  149.0961 4007.5234375 191
  157.1012 2583.2890625 123
  163.1118 4531.0390625 216
  173.0961 3732.7080078125 178
  175.1118 11092.8330078125 531
  179.1067 2291.430908203125 109
  185.0961 2776.4736328125 132
  191.1067 20815.275390625 999
  199.1118 3455.8505859375 165
  217.1223 5154.96826171875 246
  222.5434 2437.425537109375 116
  245.1172 9463.8232421875 453
  263.1278 2646.9453125 126
  266.5103 2557.944091796875 121
//