MassBank Record: AC000110



 Deoxynivalenol; 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: AC000110
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Deoxynivalenol CH$NAME: Vomitoxin CH$NAME: 12,13-Epoxy-3-alpha,7-alpha,15-trihydroxy-9-trichothecen-8-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H20O6 CH$EXACT_MASS: 296.12598 CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO CH$IUPAC: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 CH$LINK INCHIKEY: LINOMUASTDIRTM-QGRHZQQGSA-N CH$LINK: CAS 51481-10-8 CH$LINK: PUBCHEM CID:40024 CH$LINK: CHEMSPIDER 36584 CH$LINK: KNAPSACK C00003201
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 2.39 AC$CHROMATOGRAPHY: NAPS_RTI 408 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 297.1323 MS$FOCUSED_ION: PRECURSOR_M/Z 297.1327 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0f7k-0290000000-d89b32c4239d95e5c386 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.034 C4H5O1+ 7.33 95.0495 C6H7O1+ 3.72 97.065 C6H9O1+ 2.08 103.0391 C4H7O3+ 1.3 109.0647 C7H9O1+ -0.9 125.0596 C7H9O2+ -0.86 135.0802 C9H11O1+ -1.85 137.0594 C8H9O2+ -2.25 159.08 C11H11O1+ -2.83 159.1162 C12H15+ -4.05 161.0593 C10H9O2+ -2.53 161.0958 C11H13O1+ -1.87 163.0751 C10H11O2+ -1.59 165.0904 C10H13O2+ -3.71 173.0959 C12H13O1+ -1.17 175.0748 C11H11O2+ -3.2 175.1114 C12H15O1+ -2.02 177.0903 C11H13O2+ -4.02 185.0957 C13H13O1+ -2.17 187.1114 C13H15O1+ -1.89 189.0903 C12H13O2+ -3.77 191.1061 C12H15O2+ -2.95 201.0912 C13H13O2+ 0.93 203.106 C13H15O2+ -3.27 205.0857 C12H13O3+ -1.08 213.0903 C14H13O2+ -3.34 214.9165 215.1057 C14H15O2+ -4.48 219.1007 C13H15O3+ -3.99 231.1011 C14H15O3+ -2.05 232.9274 233.1161 C14H17O3+ -4.83 249.1112 C14H17O4+ -3.76 250.9379 251.1269 C14H19O4+ -3.54 261.1113 C15H17O4+ -3.2 267.1221 C14H19O5+ -2.24 279.121 C15H19O5+ -6.08 297.1323 C15H21O6+ -3.23 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 69.0335 16779.26171875 72 95.0491 12771.7529296875 54 97.0648 11303.9501953125 48 103.039 10345.1484375 44 109.0648 10485.490234375 44 125.0597 36099.57421875 156 135.0804 10244.736328125 43 137.0597 31621.294921875 136 159.0804 16778.9375 72 159.1168 13079.076171875 56 161.0597 11099.9248046875 47 161.0961 11547.7626953125 49 163.0754 10650.8408203125 45 165.091 10921.767578125 46 173.0961 16983.048828125 73 175.0754 42286.12890625 183 175.1118 10282.21875 43 177.091 24641.548828125 106 185.0961 14178.8828125 60 187.1118 30357.431640625 131 189.091 38938.3671875 168 191.1067 11581.8544921875 49 201.091 26219.3828125 113 203.1067 118148.9453125 514 205.0859 8947.6591796875 38 213.091 33446.98828125 144 214.9165 14574.5068359375 62 215.1067 22843.62109375 98 219.1016 63216.41796875 274 231.1016 109857.265625 478 232.9274 109094.6875 474 233.1172 26929.52734375 116 249.1121 208510.578125 908 250.9379 119228.0625 518 251.1278 67209.84375 292 261.1121 71250.03125 309 267.1227 26178.69140625 113 279.1227 44464.67578125 192 297.1333 229299.984375 999 //