MassBank Record: AC000631



 T-2 tetraol; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000631
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE) AC$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 121.0645 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: splash10-006t-3900000000-f973095420d5d225f1b8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0544 C7H7+ 1.8 93.0704 C7H9+ 5.5 95.0495 C6H7O1+ 3.72 97.065 C6H9O1+ 2.08 105.0697 C8H9+ -1.79 107.0857 C8H11+ 1.49 109.0646 C7H9O1+ -1.82 121.0645 C8H9O1+ -2.46 129.0695 C10H9+ -3.01 133.1009 C10H13+ -2.19 145.1006 C11H13+ -4.08 149.0956 C10H13O1+ -3.37 175.1122 C12H15O1+ 2.55 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 64.7497 1887.4674072265625 161 71.0768 1888.369384765625 161 91.0542 2456.910400390625 210 93.0699 2954.279296875 253 95.0491 2985.488037109375 256 97.0648 4264.5439453125 366 105.0699 2458.185546875 210 107.0855 2408.839599609375 206 109.0648 2947.834716796875 252 121.0648 11615.08203125 999 129.0699 2278.92578125 195 133.1012 2540.17431640625 217 140.4219 2512.07470703125 215 145.1012 10062.6259765625 865 149.0961 2320.524658203125 198 175.1118 3049.230712890625 261 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)