ACCESSION: MSBNK-AAFC-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, 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$NAME: Deoxynivalenol
CH$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$LINK: KNAPSACK C00003201
CH$LINK: COMPTOX DTXSID3020382

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$CHROMATOGRAPHY: RETENTION_TIME 2.3
AC$CHROMATOGRAPHY: NAPS_RTI 504
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0f7k-0290000000-d84f4c351b9007274b4d
PK$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
  215.1057 C14H15O2+ -4.48
  219.1007 C13H15O3+ -3.99
  231.1011 C14H15O3+ -2.05
  233.1161 C14H17O3+ -4.83
  249.1112 C14H17O4+ -3.76
  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
//