MassBank Record: AC000627



 T-2 tetraol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000627
RECORD_TITLE: T-2 tetraol; LC-ESI-ITFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 299.1476 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: splash10-0002-0590000000-a3f3571d9c7ac32787e5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.0649 C6H9O1+ 1.05 105.0697 C8H9+ -1.79 121.0648 C8H9O1+ 0.02 121.1013 C9H13+ 0.89 123.0808 C8H11O1+ 2.84 125.0594 C7H9O2+ -2.46 141.0545 C7H9O3+ -0.84 173.0955 C12H13O1+ -3.48 175.1112 C12H15O1+ -3.16 185.095 C13H13O1+ -5.95 191.1061 C12H15O2+ -2.95 193.1222 C12H17O2+ -0.6 203.1056 C13H15O2+ -5.24 215.1062 C14H15O2+ -2.16 217.1211 C14H17O2+ -5.6 221.1166 C13H17O3+ -2.83 233.1153 C14H17O3+ -8.26 235.1331 C14H19O3+ 0.94 245.1166 C15H17O3+ -2.55 251.127 C14H19O4+ -3.14 263.1262 C15H19O4+ -6.04 281.137 C15H21O5+ -4.8 299.1476 C15H23O6+ -4.39 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 80.1078 2049.193603515625 31 90.9698 2054.554443359375 31 97.0648 3110.22509765625 47 105.0699 9231.6220703125 143 109.5266 2432.57421875 37 121.0648 10285.4013671875 160 121.1012 2568.8857421875 39 123.0804 2916.0810546875 44 125.0597 2370.074462890625 36 141.0546 4825.15771484375 74 173.0961 3907.861572265625 60 175.1118 9756.39453125 151 175.9255 2221.773193359375 33 177.9837 2940.605712890625 45 185.0961 3315.38427734375 50 189.8706 2341.630859375 35 191.1067 33846.28515625 529 193.1223 5565.32177734375 86 203.1067 7630.69287109375 118 215.1067 4072.186279296875 62 217.1223 9360.19140625 145 221.1172 2798.629638671875 42 233.1172 4891.35205078125 75 235.1329 3821.51904296875 58 245.1172 13696.0673828125 213 251.1278 2727.27001953125 41 263.1278 30750.173828125 480 281.1384 28221.16796875 440 299.1489 63849.359375 999 //

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