MassBank Record: AC000629



 T-2 tetraol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000629
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 191.1058 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: splash10-0095-2920000000-ed3ff5876bcdfb71e34b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0493 C6H7O1+ 1.62 97.0652 C6H9O1+ 4.14 105.0702 C8H9+ 2.97 109.0651 C7H9O1+ 2.77 119.0853 C9H11+ -2.02 121.0649 C8H9O1+ 0.84 123.0076 C6H3O3+ -0.5 125.0598 C7H9O2+ 0.74 145.1012 C11H13+ 0.06 149.0961 C10H13O1+ -0.01 157.1021 C12H13+ 5.78 163.1116 C11H15O1+ -0.94 173.0957 C12H13O1+ -2.32 175.1116 C12H15O1+ -0.88 179.107 C11H15O2+ 1.88 185.0956 C13H13O1+ -2.71 191.1058 C12H15O2+ -4.52 199.1128 C14H15O1+ 5.25 217.1222 C14H17O2+ -0.53 245.117 C15H17O3+ -0.92 263.1284 C15H19O4+ 2.33 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 51.27 1741.006591796875 82 53.6514 1717.3564453125 81 57.2511 1704.5439453125 80 57.2743 2001.8397216796875 95 59.9919 1737.4873046875 82 64.4842 1954.0045166015625 92 68.7746 1937.2830810546875 92 94.6698 2130.549560546875 101 95.0491 4472.8154296875 213 97.0648 11133.9765625 533 105.0699 3028.187255859375 144 109.0648 4760.830078125 227 110.6575 2452.410888671875 116 119.0855 2403.28271484375 114 121.0648 14259.4306640625 684 123.0077 2359.038330078125 112 125.0597 5205.95263671875 249 145.1012 5000.84716796875 239 149.0961 4007.5234375 191 157.1012 2583.2890625 123 163.1118 4531.0390625 216 173.0961 3732.7080078125 178 175.1118 11092.8330078125 531 179.1067 2291.430908203125 109 185.0961 2776.4736328125 132 191.1067 20815.275390625 999 199.1118 3455.8505859375 165 217.1223 5154.96826171875 246 222.5434 2437.425537109375 116 245.1172 9463.8232421875 453 263.1278 2646.9453125 126 266.5103 2557.944091796875 121 //

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