MassBank Record: AC000112



 Deoxynivalenol; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000112
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE=30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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 203.106 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$SPLASH: splash10-0ugi-1960000000-d5977626bcb99e58b525 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.0341 C4H5O1+ 8.78 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 83.0495 C5H7O1+ 4.26 84.9601 85.0289 C4H5O2+ 5.83 91.0547 C7H7+ 5.1 93.0701 C7H9+ 2.28 95.0493 C6H7O1+ 1.62 97.065 C6H9O1+ 2.08 103.0391 C4H7O3+ 1.3 105.0703 C8H9+ 3.92 107.0492 C7H7O1+ 0.5 107.0855 C8H11+ -0.37 109.0649 C7H9O1+ 0.94 111.0442 C6H7O2+ 1.3 113.0599 C6H9O2+ 1.7 119.0855 C9H11+ -0.34 121.0645 C8H9O1+ -2.46 123.0441 C7H7O2+ 0.36 123.0799 C8H11O1+ -4.47 125.0595 C7H9O2+ -1.66 127.0752 C7H11O2+ -1.26 131.0854 C10H11+ -1.07 133.0649 C9H9O1+ 0.77 133.1006 C10H13+ -4.45 135.0801 C9H11O1+ -2.59 137.0594 C8H9O2+ -2.25 142.0773 C11H10+ -2.91 143.0855 C11H11+ -0.28 145.0647 C10H9O1+ -0.68 145.1008 C11H13+ -2.7 147.08 C10H11O1+ -3.06 149.0594 C9H9O2+ -2.07 149.0957 C10H13O1+ -2.7 151.0382 C8H7O3+ -5.07 151.075 C9H11O2+ -2.38 153.0544 C8H9O3+ -1.42 155.0698 C8H11O3+ -3.03 157.101 C12H13+ -1.22 159.0798 C11H11O1+ -4.09 159.1164 C12H15+ -2.79 161.0592 C10H9O2+ -3.15 161.0954 C11H13O1+ -4.36 163.0751 C10H11O2+ -1.59 165.0911 C10H13O2+ 0.53 169.1005 C13H13+ -4.09 173.0955 C12H13O1+ -3.48 175.0748 C11H11O2+ -3.2 175.111 C12H15O1+ -4.31 176.938 177.0904 C11H13O2+ -3.46 185.0954 C13H13O1+ -3.79 187.0747 C12H11O2+ -3.53 187.1111 C13H15O1+ -3.5 189.0904 C12H13O2+ -3.24 191.1063 C12H15O2+ -1.9 197.0962 C14H13O1+ 0.5 201.0902 C13H13O2+ -4.04 203.106 C13H15O2+ -3.27 204.9326 205.0852 C12H13O3+ -3.52 213.0904 C14H13O2+ -2.87 214.9171 215.1069 C14H15O2+ 1.1 219.101 C13H15O3+ -2.62 222.9434 231.1009 C14H15O3+ -2.92 231.1228 C11H19O5+ 0.44 232.9272 233.1168 C14H17O3+ -1.83 249.1116 C14H17O4+ -2.15 250.9379 251.127 C14H19O4+ -3.14 261.1118 C15H17O4+ -1.29 279.1218 C15H19O5+ -3.22 297.132 C15H21O6+ -4.24 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 69.0335 31778.005859375 269 79.0542 20370.388671875 172 81.0699 19878.8828125 168 83.0491 13005.751953125 109 84.9601 4602.2412109375 38 85.0284 10304.6220703125 86 91.0542 5177.11962890625 43 93.0699 13787.6904296875 116 95.0491 22102.82421875 187 97.0648 29117.05859375 246 103.039 12193.2275390625 102 105.0699 17207.84375 145 107.0491 14695.01953125 124 107.0855 5404.845703125 44 109.0648 24835.4609375 210 111.0441 6089.3291015625 50 113.0597 4168.03759765625 34 119.0855 5585.67041015625 46 121.0648 27780.1875 235 123.0441 11973.9326171875 100 123.0804 8662.5830078125 72 125.0597 63499.38671875 539 127.0754 4955.837890625 41 131.0855 11189.4560546875 94 133.0648 13816.451171875 116 133.1012 8592.248046875 72 135.0804 10626.2587890625 89 137.0597 46025.32421875 390 142.0777 4242.19921875 35 143.0855 11505.7158203125 96 145.0648 5591.13232421875 46 145.1012 23263.5859375 196 147.0804 12072.8896484375 101 149.0597 10810.310546875 90 149.0961 12968.0205078125 109 151.039 4885.09326171875 40 151.0754 5046.13623046875 41 153.0546 5977.546875 49 155.0703 4235.875 35 157.1012 26796.6328125 226 159.0804 36037.45703125 305 159.1168 21217.830078125 179 161.0597 26726.064453125 226 161.0961 29788.716796875 252 163.0754 14525.0478515625 122 165.091 12279.044921875 103 169.1012 12192.7509765625 102 173.0961 38904.13671875 330 175.0754 52969.36328125 449 175.1118 32172.158203125 272 176.938 5111.1494140625 42 177.091 31661.763671875 268 185.0961 29294.65625 248 187.0754 9580.732421875 80 187.1118 29048.236328125 246 189.091 55506.5234375 471 191.1067 14847.001953125 125 197.0961 9327.9580078125 78 201.091 35048.50390625 297 203.1067 117532.703125 999 204.9326 19364.306640625 163 205.0859 5863.37255859375 48 213.091 30837.765625 261 214.9171 10854.6513671875 91 215.1067 17878.724609375 151 219.1016 29487.404296875 249 222.9434 17223.884765625 145 231.1016 77548.4453125 658 231.1227 4046.075439453125 33 232.9272 78064.6171875 663 233.1172 12649.1337890625 106 249.1121 58158.73828125 493 250.9379 94337.03125 801 251.1278 26685.291015625 226 261.1121 21728.9921875 183 279.1227 11554.2958984375 97 297.1333 4983.11767578125 41 //