ACCESSION: MSBNK-AAFC-AC000627
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 299.1476
MS$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$SPLASH: splash10-0002-0590000000-a3f3571d9c7ac32787e5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  97.0649 C6H9O1+ 1.05
  105.0697 C8H9+ -1.79
  121.0648 C8H9O1+ 0.02
  121.1013 C9H13+ 0.89
  123.0808 C8H11O1+ 2.84
  125.0594 C7H9O2+ -2.46
  141.0545 C7H9O3+ -0.84
  173.0955 C12H13O1+ -3.48
  175.1112 C12H15O1+ -3.16
  185.095 C13H13O1+ -5.95
  191.1061 C12H15O2+ -2.95
  193.1222 C12H17O2+ -0.6
  203.1056 C13H15O2+ -5.24
  215.1062 C14H15O2+ -2.16
  217.1211 C14H17O2+ -5.6
  221.1166 C13H17O3+ -2.83
  233.1153 C14H17O3+ -8.26
  235.1331 C14H19O3+ 0.94
  245.1166 C15H17O3+ -2.55
  251.127 C14H19O4+ -3.14
  263.1262 C15H19O4+ -6.04
  281.137 C15H21O5+ -4.8
  299.1476 C15H23O6+ -4.39
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  80.1078 2049.193603515625 31
  90.9698 2054.554443359375 31
  97.0648 3110.22509765625 47
  105.0699 9231.6220703125 143
  109.5266 2432.57421875 37
  121.0648 10285.4013671875 160
  121.1012 2568.8857421875 39
  123.0804 2916.0810546875 44
  125.0597 2370.074462890625 36
  141.0546 4825.15771484375 74
  173.0961 3907.861572265625 60
  175.1118 9756.39453125 151
  175.9255 2221.773193359375 33
  177.9837 2940.605712890625 45
  185.0961 3315.38427734375 50
  189.8706 2341.630859375 35
  191.1067 33846.28515625 529
  193.1223 5565.32177734375 86
  203.1067 7630.69287109375 118
  215.1067 4072.186279296875 62
  217.1223 9360.19140625 145
  221.1172 2798.629638671875 42
  233.1172 4891.35205078125 75
  235.1329 3821.51904296875 58
  245.1172 13696.0673828125 213
  251.1278 2727.27001953125 41
  263.1278 30750.173828125 480
  281.1384 28221.16796875 440
  299.1489 63849.359375 999
//