MassBank Record: AC000111

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Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000111
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 20; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.3
AC$CHROMATOGRAPHY: NAPS_RTI 504
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 249.1113
MS$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$SPLASH: splash10-0uea-0390000000-84a2aece83c3cc7ca9ce
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0341 C4H5O1+ 8.78
  83.0496 C5H7O1+ 5.47
  95.0494 C6H7O1+ 2.67
  97.0651 C6H9O1+ 3.11
  103.0391 C4H7O3+ 1.3
  109.0649 C7H9O1+ 0.94
  121.0643 C8H9O1+ -4.11
  123.0439 C7H7O2+ -1.27
  125.0595 C7H9O2+ -1.66
  137.0595 C8H9O2+ -1.52
  157.1003 C12H13+ -5.68
  159.0797 C11H11O1+ -4.71
  159.1161 C12H15+ -4.68
  161.0593 C10H9O2+ -2.53
  161.0952 C11H13O1+ -5.6
  163.0748 C10H11O2+ -3.43
  165.0904 C10H13O2+ -3.71
  169.1004 C13H13+ -4.68
  173.0952 C12H13O1+ -5.21
  175.0748 C11H11O2+ -3.2
  175.1109 C12H15O1+ -4.88
  177.0901 C11H13O2+ -5.15
  185.0955 C13H13O1+ -3.25
  187.1111 C13H15O1+ -3.5
  189.0904 C12H13O2+ -3.24
  191.1057 C12H15O2+ -5.04
  197.0953 C14H13O1+ -4.07
  201.0905 C13H13O2+ -2.55
  203.1059 C13H15O2+ -3.76
  205.0849 C12H13O3+ -4.98
  213.0902 C14H13O2+ -3.81
  215.106 C14H15O2+ -3.09
  219.1009 C13H15O3+ -3.08
  231.1009 C14H15O3+ -2.92
  233.1164 C14H17O3+ -3.54
  243.101 C15H15O3+ -2.36
  249.1113 C14H17O4+ -3.36
  251.127 C14H19O4+ -3.14
  261.1112 C15H17O4+ -3.58
  267.1225 C14H19O5+ -0.74
  279.1217 C15H19O5+ -3.58
  297.1324 C15H21O6+ -2.89
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  69.0335 20006.0078125 115
  83.0491 10373.83203125 59
  95.0491 13721.99609375 79
  97.0648 11250.646484375 64
  103.039 5544.26318359375 31
  109.0648 16475.53515625 95
  121.0648 12004.0595703125 69
  123.0441 13721.8935546875 79
  125.0597 47837.734375 278
  137.0597 31286.521484375 181
  157.1012 9002.9697265625 51
  159.0804 15239.677734375 87
  159.1168 13715.099609375 79
  161.0597 11582.708984375 66
  161.0961 12275.1123046875 70
  163.0754 9313.2587890625 53
  165.091 11097.6767578125 63
  169.1012 5658.1064453125 32
  173.0961 24058.44140625 139
  175.0754 48297.58984375 280
  175.1118 21663.478515625 125
  177.091 28065.373046875 162
  185.0961 27121.919921875 157
  187.1118 32227.873046875 187
  189.091 40605.921875 236
  191.1067 9722.1708984375 55
  197.0961 12982.455078125 74
  201.091 33178.18359375 192
  203.1067 126677.25 738
  205.0859 11921.875 68
  213.091 32166.00390625 186
  214.9174 14389.748046875 83
  215.1067 29359.630859375 170
  219.1016 58212.16796875 338
  231.1016 116182.2421875 677
  232.9272 89138.625 519
  233.1172 29081.109375 168
  243.1016 11930.87109375 68
  249.1121 171270.671875 999
  250.9379 103283.765625 602
  251.1278 73034.359375 425
  261.1121 51137.578125 297
  267.1227 20392.349609375 118
  279.1227 47393.62109375 275
  297.1333 121042.3828125 705
//