MassBank Record: AC000630



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

ACCESSION: AC000630
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE) AC$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 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 121.0646 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-2910000000-3a089eb46f9c805dd9b9 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0495 C6H7O1+ 3.72 97.0649 C6H9O1+ 1.05 105.0696 C8H9+ -2.74 107.0851 C8H11+ -4.11 109.0646 C7H9O1+ -1.82 121.0646 C8H9O1+ -1.64 131.0849 C10H11+ -4.88 145.1005 C11H13+ -4.77 149.0957 C10H13O1+ -2.7 161.0954 C11H13O1+ -4.36 163.1112 C11H15O1+ -3.4 171.1172 C13H15+ 2.08 173.0952 C12H13O1+ -5.21 175.1114 C12H15O1+ -2.02 185.096 C13H13O1+ -0.55 187.1104 C13H15O1+ -7.24 191.1062 C12H15O2+ -2.43 199.1104 C14H15O1+ -6.8 203.106 C13H15O2+ -3.27 215.1055 C14H15O2+ -5.41 245.1172 C15H17O3+ -0.11 263.1263 C15H19O4+ -5.66 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 54.6811 2008.0771484375 135 65.5131 1788.5750732421875 120 68.6955 2036.3201904296875 137 82.7545 1858.2225341796875 125 95.0491 2979.206298828125 201 97.0648 9872.95703125 670 105.0699 5318.16650390625 360 107.0855 3092.86572265625 209 109.0648 3600.285888671875 243 118.7935 2256.13818359375 152 121.0648 14702.1982421875 999 124.3814 2182.23095703125 147 131.0855 2576.909423828125 174 142.3918 1995.3299560546875 134 145.1012 8781.9912109375 596 149.0961 4795.5234375 325 161.0961 4670.8857421875 316 163.1118 3934.448486328125 266 171.1168 3317.301025390625 224 173.0961 4225.5009765625 286 175.1118 3975.822509765625 269 185.0961 2619.2734375 177 187.1118 2654.78369140625 179 191.1067 10615.064453125 721 199.1118 2948.7060546875 199 203.1067 4871.109375 330 215.1067 2351.22265625 158 227.1092 2766.274169921875 187 245.1172 2676.066650390625 181 263.1278 3927.693115234375 266 //

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