MassBank Record: AC000113



 Deoxynivalenol; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000113
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE=35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$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$SPLASH: splash10-0fc0-2940000000-f19bfe19c8e76a04a768 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 55.0185 55.0549 57.0341 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 69.0706 71.0496 C4H7O1+ 6.39 79.0546 C6H7+ 4.6 81.0705 C6H9+ 7.55 83.0496 C5H7O1+ 5.47 84.96 85.0288 C4H5O2+ 4.66 89.0602 C4H9O2+ 5.52 91.0545 C7H7+ 2.9 93.0702 C7H9+ 3.35 95.0492 C6H7O1+ 0.57 97.065 C6H9O1+ 2.08 99.044 C5H7O2+ -0.57 102.9703 103.0391 C4H7O3+ 1.3 105.0701 C8H9+ 2.02 107.0495 C7H7O1+ 3.31 107.0857 C8H11+ 1.49 109.0284 C6H5O2+ -0.04 109.0649 C7H9O1+ 0.94 117.0699 C9H9+ 0.1 119.0488 C8H7O1+ -2.91 119.0854 C9H11+ -1.18 121.0646 C8H9O1+ -1.64 123.0441 C7H7O2+ 0.36 123.0802 C8H11O1+ -2.03 125.0596 C7H9O2+ -0.86 127.0752 C7H11O2+ -1.26 128.0621 C10H8+ 0.3 129.0695 C10H9+ -3.01 131.0848 C10H11+ -5.65 133.0645 C9H9O1+ -2.24 133.1008 C10H13+ -2.95 135.044 C8H7O2+ -0.41 135.0801 C9H11O1+ -2.59 137.0594 C8H9O2+ -2.25 141.0687 C11H9+ -8.42 142.0776 C11H10+ -0.8 143.0856 C11H11+ 0.42 145.0648 C10H9O1+ 0.01 145.1008 C11H13+ -2.7 146.0721 C10H10O1+ -3.59 147.0798 C10H11O1+ -4.42 147.1168 C11H15+ -0.3 149.0592 C9H9O2+ -3.41 149.0959 C10H13O1+ -1.35 151.0387 C8H7O3+ -1.76 151.0749 C9H11O2+ -3.04 153.0543 C8H9O3+ -2.08 154.0772 C12H10+ -3.34 155.086 C12H11+ 2.97 157.1006 C12H13+ -3.77 158.0724 C11H10O1+ -1.42 158.9267 159.08 C11H11O1+ -2.83 159.1163 C12H15+ -3.42 161.059 C10H9O2+ -4.4 161.0953 C11H13O1+ -4.98 163.075 C10H11O2+ -2.21 165.0908 C10H13O2+ -1.28 167.0848 C13H11+ -4.43 169.1006 C13H13+ -3.5 171.0797 C12H11O1+ -4.38 172.0882 C12H12O1+ -0.44 173.0957 C12H13O1+ -2.32 174.0672 C11H10O2+ -1.92 175.0747 C11H11O2+ -3.77 175.1107 C12H15O1+ -6.02 176.938 177.0902 C11H13O2+ -4.59 185.0953 C13H13O1+ -4.33 186.9225 187.0749 C12H11O2+ -2.46 187.1113 C13H15O1+ -2.43 188.0827 C12H12O2+ -2.58 189.0905 C12H13O2+ -2.71 191.1056 C12H15O2+ -5.57 194.9486 195.0799 C14H11O1+ -2.82 197.0954 C14H13O1+ -3.56 198.0676 C13H10O2+ 0.33 201.0905 C13H13O2+ -2.55 203.07 C12H11O3+ -1.33 203.106 C13H15O2+ -3.27 203.1237 204.9328 205.0859 C12H13O3+ -0.11 213.0908 C14H13O2+ -0.99 214.9178 215.106 C14H15O2+ -3.09 219.1005 C13H15O3+ -4.9 222.9428 231.1009 C14H15O3+ -2.92 232.9276 233.1167 C14H17O3+ -2.26 249.1112 C14H17O4+ -3.76 250.9379 251.1269 C14H19O4+ -3.54 261.1112 C15H17O4+ -3.58 267.1204 C14H19O5+ -8.6 279.1209 C15H19O5+ -6.44 297.1313 C15H21O6+ -6.6 PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 55.0185 9714.3984375 112 55.0549 5738.68212890625 65 57.0341 3093.0380859375 35 67.0542 10252.8017578125 118 69.0335 37330.4609375 434 69.0706 3902.717041015625 44 71.0491 4333.03271484375 49 79.0542 29594.111328125 343 81.0699 18512.193359375 214 83.0491 15728.4599609375 182 84.96 15931.85546875 184 85.0284 14510.9755859375 168 89.0597 4292.5869140625 49 91.0542 14921.1650390625 172 93.0699 17080.59765625 198 95.0491 30963.6015625 359 97.0648 36384.63671875 423 99.0441 3402.896484375 38 102.9703 4296.66845703125 49 103.039 5621.4033203125 64 105.0699 27952.216796875 324 107.0491 19711.861328125 228 107.0855 11168.4716796875 129 109.0284 10183.537109375 117 109.0648 30867.453125 358 117.0699 12533.9951171875 145 119.0491 3043.035400390625 34 119.0855 15344.794921875 177 121.0648 30425.396484375 353 123.0441 23807.076171875 276 123.0804 10467.6396484375 120 125.0597 67405.6328125 784 127.0754 5941.24853515625 68 128.0621 2951.18896484375 33 129.0699 4581.65576171875 52 131.0855 24280.1640625 281 133.0648 23474.873046875 272 133.1012 5572.95703125 63 135.0441 4459.48974609375 50 135.0804 15355.455078125 177 137.0597 42747.5234375 497 141.0699 3149.17578125 35 142.0777 12168.2578125 140 143.0855 13484.876953125 156 145.0648 14248.7412109375 165 145.1012 18536.822265625 215 146.0726 2965.44775390625 33 147.0804 24897.802734375 289 147.1168 5218.0771484375 59 149.0597 16247.890625 188 149.0961 14401.0927734375 166 151.039 3505.53857421875 39 151.0754 3870.462158203125 44 153.0546 3166.760009765625 35 154.0777 4498.57958984375 51 155.0855 5013.52685546875 57 157.1012 22852.33203125 265 158.0726 9964.984375 115 158.9267 3062.00048828125 34 159.0804 39767.90234375 462 159.1168 22027.384765625 255 161.0597 41244.52734375 479 161.0961 34480.89453125 400 163.0754 18065.36328125 209 165.091 14522.787109375 168 167.0855 3069.97509765625 34 169.1012 12223.6845703125 141 171.0804 5779.0234375 66 172.0883 10036.763671875 115 173.0961 34298.1171875 398 174.0675 10196.2919921875 117 175.0754 71893.34375 836 175.1118 40321.19921875 468 176.938 14020.7900390625 162 177.091 34944.3515625 406 185.0961 36525.65625 424 186.9225 3177.90283203125 36 187.0754 10341.048828125 119 187.1118 23850.009765625 276 188.0832 12136.17578125 140 189.091 46386.75 539 191.1067 5876.47705078125 67 194.9486 5003.63671875 57 195.0804 4064.1083984375 46 197.0961 11879.576171875 137 198.0675 12298.3564453125 142 201.091 35915.12109375 417 203.0703 4430.38671875 50 203.1067 85812.8046875 999 203.1237 4639.56787109375 53 204.9328 32791.10546875 381 205.0859 9329.3525390625 107 213.091 26909.16015625 312 214.9178 5677.458984375 65 215.1067 11659.7607421875 134 219.1016 20835.4375 241 222.9428 24265.759765625 281 231.1016 56901.4140625 662 232.9276 65637.7890625 763 233.1172 10133.4111328125 117 249.1121 27471.12109375 319 250.9379 65909.71875 767 251.1278 5611.822265625 64 261.1121 12673.2998046875 146 267.1227 3835.040771484375 43 279.1227 7920.89697265625 91 297.1333 2996.94140625 33 //