ACCESSION: MSBNK-AAFC-AC000241
RECORD_TITLE: T-2 Toxin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
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 Reference Standard (Level 1)

CH$NAME: T-2 Toxin
CH$NAME: Fusariotoxin T 2
CH$NAME: Insariotoxin
CH$NAME: T-2 mycotoxin
CH$NAME: (2alpha,3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₄H₃₄O₉
CH$EXACT_MASS: 466.22027
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
CH$LINK: INCHIKEY BXFOFFBJRFZBQZ-QYWOHJEZSA-N
CH$LINK: CAS 21259-20-1
CH$LINK: PUBCHEM CID:5284461
CH$LINK: CHEMSPIDER 58828722
CH$LINK: KNAPSACK C00003192
CH$LINK: COMPTOX DTXSID6021298

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$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 245.1162
MS$FOCUSED_ION: PRECURSOR_M/Z 489.2089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0002-0593000000-a9f6829b58815bb97e3d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0701 C7H9+ 2.28
  105.0699 C8H9+ 0.11
  121.0645 C8H9O1+ -2.46
  143.0851 C11H11+ -3.08
  145.1006 C11H13+ -4.08
  157.1006 C12H13+ -3.77
  159.0799 C11H11O1+ -3.46
  169.1005 C13H13+ -4.09
  171.1161 C13H15+ -4.35
  173.0954 C12H13O1+ -4.06
  181.1003 C14H13+ -4.93
  185.0953 C13H13O1+ -4.33
  187.111 C13H15O1+ -4.03
  199.111 C14H15O1+ -3.79
  203.1058 C13H15O2+ -4.25
  215.1058 C14H15O2+ -4.02
  227.106 C15H15O2+ -2.92
  245.1162 C15H17O3+ -4.19
  267.0981 C15H16O3Na1+ -4.01
  327.1189 C17H20O5Na1+ -4.26
  387.1398 C19H24O7Na1+ -4.18
  489.2079 C24H34O9Na1+ -3.27
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  93.0699 1035480.125 35
  105.0699 1400049.375 48
  121.0648 1357036.25 47
  143.0855 2242336.25 78
  145.1012 1076339.875 37
  157.1012 1966541.0 68
  159.0804 909123.25 31
  169.1012 978615.4375 33
  171.1168 2341782.25 82
  173.0961 955281.625 32
  181.1012 919315.6875 31
  185.0961 1342047.0 46
  187.1118 1257517.75 43
  199.1118 2180555.75 76
  203.1067 925548.4375 31
  215.1067 1425946.5 49
  227.1067 1020963.625 35
  245.1172 28116602.0 999
  267.0992 1897362.0 66
  327.1203 9030655.0 320
  387.1414 4208023.5 148
  489.2095 2067515.5 72
//