ACCESSION: MSBNK-AAFC-AC000239
RECORD_TITLE: T-2 Toxin; LC-ESI-ITFT; MS2; CE: 20; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 489.2072
MS$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$SPLASH: splash10-000i-0013900000-29931d301ef74f08caaa
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.1161 C15H17O3+ -4.59
  267.098 C15H16O3Na1+ -4.38
  327.1187 C17H20O5Na1+ -4.87
  387.1396 C19H24O7Na1+ -4.7
  489.2072 C24H34O9Na1+ -4.7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  245.1172 18102922.0 113
  267.0992 6938599.0 43
  327.1203 23624850.0 148
  387.1414 34971516.0 220
  489.2095 157553872.0 999
//