ACCESSION: MSBNK-AAFC-AC000628
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 299.1482
MS$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$SPLASH: splash10-0005-0790000000-9d7fb94b247048fa86a2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  97.0646 C6H9O1+ -2.04
  105.0699 C8H9+ 0.11
  109.0653 C7H9O1+ 4.6
  121.0646 C8H9O1+ -1.64
  125.0596 C7H9O2+ -0.86
  133.1012 C10H13+ 0.06
  135.0798 C9H11O1+ -4.81
  161.0948 C11H13O1+ -8.08
  163.1107 C11H15O1+ -6.46
  173.0954 C12H13O1+ -4.06
  175.1116 C12H15O1+ -0.88
  185.096 C13H13O1+ -0.55
  187.1108 C13H15O1+ -5.1
  191.1057 C12H15O2+ -5.04
  193.1215 C12H17O2+ -4.23
  199.1118 C14H15O1+ 0.23
  203.1064 C13H15O2+ -1.3
  217.1216 C14H17O2+ -3.3
  221.1161 C13H17O3+ -5.09
  233.1172 C14H17O3+ -0.11
  235.1335 C14H19O3+ 2.65
  245.1167 C15H17O3+ -2.15
  263.1279 C15H19O4+ 0.43
  281.1372 C15H21O5+ -4.09
  299.1482 C15H23O6+ -2.38
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  97.0648 2643.52880859375 95
  105.0699 8933.6064453125 326
  109.0648 2757.659423828125 100
  121.0648 13583.3076171875 497
  125.0597 3667.190673828125 133
  126.629 2214.00537109375 80
  133.1012 2782.181884765625 101
  135.0804 2318.093505859375 84
  161.0961 3571.525146484375 130
  163.1118 2829.52734375 102
  173.0961 4516.18359375 164
  175.1118 3520.96337890625 128
  185.0961 3606.256591796875 131
  187.1118 2857.352783203125 103
  191.1067 22675.875 831
  193.1223 11600.548828125 424
  199.1118 3492.9736328125 127
  203.1067 4692.08203125 171
  204.4238 2234.01513671875 80
  217.1223 5123.85986328125 187
  221.1172 4651.34619140625 169
  233.1172 2688.379150390625 97
  235.1329 2967.413330078125 107
  245.1172 16570.42578125 607
  263.1278 19502.87890625 714
  280.3801 2318.1123046875 84
  281.1384 19056.470703125 698
  299.1489 27253.505859375 999
//