MassBank Record: AC000628



 T-2 tetraol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000628
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 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 299.1482 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: splash10-0005-0790000000-9d7fb94b247048fa86a2 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.0646 C6H9O1+ -2.04 105.0699 C8H9+ 0.11 109.0653 C7H9O1+ 4.6 121.0646 C8H9O1+ -1.64 125.0596 C7H9O2+ -0.86 133.1012 C10H13+ 0.06 135.0798 C9H11O1+ -4.81 161.0948 C11H13O1+ -8.08 163.1107 C11H15O1+ -6.46 173.0954 C12H13O1+ -4.06 175.1116 C12H15O1+ -0.88 185.096 C13H13O1+ -0.55 187.1108 C13H15O1+ -5.1 191.1057 C12H15O2+ -5.04 193.1215 C12H17O2+ -4.23 199.1118 C14H15O1+ 0.23 203.1064 C13H15O2+ -1.3 217.1216 C14H17O2+ -3.3 221.1161 C13H17O3+ -5.09 233.1172 C14H17O3+ -0.11 235.1335 C14H19O3+ 2.65 245.1167 C15H17O3+ -2.15 263.1279 C15H19O4+ 0.43 281.1372 C15H21O5+ -4.09 299.1482 C15H23O6+ -2.38 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 97.0648 2643.52880859375 95 105.0699 8933.6064453125 326 109.0648 2757.659423828125 100 121.0648 13583.3076171875 497 125.0597 3667.190673828125 133 126.629 2214.00537109375 80 133.1012 2782.181884765625 101 135.0804 2318.093505859375 84 161.0961 3571.525146484375 130 163.1118 2829.52734375 102 173.0961 4516.18359375 164 175.1118 3520.96337890625 128 185.0961 3606.256591796875 131 187.1118 2857.352783203125 103 191.1067 22675.875 831 193.1223 11600.548828125 424 199.1118 3492.9736328125 127 203.1067 4692.08203125 171 204.4238 2234.01513671875 80 217.1223 5123.85986328125 187 221.1172 4651.34619140625 169 233.1172 2688.379150390625 97 235.1329 2967.413330078125 107 245.1172 16570.42578125 607 263.1278 19502.87890625 714 280.3801 2318.1123046875 84 281.1384 19056.470703125 698 299.1489 27253.505859375 999 //

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