MassBank Record: AC000111



 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) \n

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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 249.1113 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$SPLASH: splash10-0uea-0390000000-128507633e8a355b6ccb PK$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+ -3.81 214.9174 215.106 C14H15O2+ -3.09 219.1009 C13H15O3+ -3.08 231.1009 C14H15O3+ -2.92 232.9272 233.1164 C14H17O3+ -3.54 243.101 C15H15O3+ -2.36 249.1113 C14H17O4+ -3.36 250.9379 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 //