MassBank Record: AC000241



 T-2 Toxin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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