MassBank Record: AC000114



 Deoxynivalenol; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000114
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 175.0748 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$SPLASH: splash10-004i-3900000000-a41731c9bb648f575879 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 55.0186 55.0549 57.0342 65.0392 C5H5+ 9.47 67.0549 C5H7+ 9.9 69.0341 C4H5O1+ 8.78 69.0706 71.0498 C4H7O1+ 9.2 75.8226 77.0392 C6H5+ 8.0 79.0548 C6H7+ 7.13 81.034 C5H5O1+ 6.24 81.0704 C6H9+ 6.32 83.0495 C5H7O1+ 4.26 84.9601 85.0288 C4H5O2+ 4.66 91.0544 C7H7+ 1.8 93.0702 C7H9+ 3.35 95.0494 C6H7O1+ 2.67 95.0857 C7H11+ 1.68 97.0284 C5H5O2+ -0.04 97.065 C6H9O1+ 2.08 102.9704 103.0392 C4H7O3+ 2.27 103.0549 C8H7+ 6.44 105.045 105.0699 C8H9+ 0.11 107.0491 C7H7O1+ -0.43 107.0858 C8H11+ 2.43 109.0285 C6H5O2+ 0.88 109.0649 C7H9O1+ 0.94 109.1015 C8H13+ 2.82 111.0442 C6H7O2+ 1.3 113.06 C6H9O2+ 2.58 115.0547 C9H7+ 4.03 117.0698 C9H9+ -0.75 119.0488 C8H7O1+ -2.91 119.0854 C9H11+ -1.18 120.9812 121.0644 C8H9O1+ -3.29 121.1007 C9H13+ -4.06 123.0439 C7H7O2+ -1.27 123.0804 C8H11O1+ -0.41 124.052 C7H8O2+ 0.95 125.0596 C7H9O2+ -0.86 128.0619 C10H8+ -1.27 129.0696 C10H9+ -2.23 130.0771 C10H10+ -4.72 131.0852 C10H11+ -2.59 133.0643 C9H9O1+ -3.74 133.1007 C10H13+ -3.7 135.0437 C8H7O2+ -2.64 135.08 C9H11O1+ -3.33 137.0592 C8H9O2+ -3.71 141.0691 C11H9+ -5.59 142.0772 C11H10+ -3.62 143.0852 C11H11+ -2.38 144.093 C11H12+ -2.54 145.0643 C10H9O1+ -3.43 145.1007 C11H13+ -3.39 146.0724 C10H10O1+ -1.53 147.08 C10H11O1+ -3.06 147.1168 C11H15+ -0.3 149.0594 C9H9O2+ -2.07 149.0958 C10H13O1+ -2.03 151.039 C8H7O3+ 0.23 153.0692 C12H9+ -4.49 154.077 C12H10+ -4.63 155.0853 C12H11+ -1.55 156.0931 C12H12+ -1.7 157.0644 C11H9O1+ -2.53 157.1008 C12H13+ -2.5 158.0723 C11H10O1+ -2.05 158.9275 159.0799 C11H11O1+ -3.46 159.1164 C12H15+ -2.79 160.0879 C11H12O1+ -2.35 161.0593 C10H9O2+ -2.53 161.0952 C11H13O1+ -5.6 162.0673 C10H10O2+ -1.44 163.0747 C10H11O2+ -4.05 167.085 C13H11+ -3.23 169.1007 C13H13+ -2.91 170.072 C12H10O1+ -3.67 171.0799 C12H11O1+ -3.21 172.0876 C12H12O1+ -3.93 173.0589 C11H9O2+ -4.67 173.0953 C12H13O1+ -4.63 174.0665 C11H10O2+ -5.94 175.0748 C11H11O2+ -3.2 175.1111 C12H15O1+ -3.73 176.9377 177.0903 C11H13O2+ -4.02 181.0644 C13H9O1+ -2.2 182.0717 C13H10O1+ -5.07 185.0959 C13H13O1+ -1.09 187.0744 C12H11O2+ -5.13 187.1123 C13H15O1+ 2.92 188.0824 C12H12O2+ -4.18 189.0901 C12H13O2+ -4.82 194.9484 198.0667 C13H10O2+ -4.21 201.0904 C13H13O2+ -3.04 203.0704 C12H11O3+ 0.64 203.1057 C13H15O2+ -4.75 204.9326 213.0907 C14H13O2+ -1.46 219.2034 222.9431 231.1012 C14H15O3+ -1.62 232.9273 250.9387 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 55.0186 14357.4365234375 190 55.0549 11364.4716796875 150 57.0342 5241.548828125 68 65.0386 3729.0556640625 48 67.0542 28890.994140625 383 69.0335 41049.04296875 545 69.0706 2940.10791015625 38 71.0491 4798.919921875 62 75.8226 2418.90478515625 31 77.0386 2472.09716796875 31 79.0542 60779.8125 807 81.0335 3236.693359375 42 81.0699 32742.322265625 434 83.0491 16135.0458984375 213 84.9601 63173.57421875 839 85.0284 14789.654296875 195 91.0542 48909.30078125 649 93.0699 29105.458984375 386 95.0491 41924.47265625 556 95.0855 2836.140380859375 36 97.0284 3173.412841796875 41 97.0648 40049.11328125 531 102.9704 18519.376953125 245 103.039 11823.3271484375 156 103.0542 2963.396728515625 38 105.045 3509.188232421875 45 105.0699 50392.07421875 669 107.0491 25667.052734375 340 107.0855 14300.6748046875 189 109.0284 3268.812255859375 42 109.0648 38076.9140625 505 109.1012 2508.84912109375 32 111.0441 5642.57763671875 74 113.0597 3255.41748046875 42 115.0542 10478.271484375 138 117.0699 20853.265625 276 119.0491 4033.01171875 52 119.0855 23595.61328125 312 120.9812 3181.804931640625 41 121.0648 52525.3671875 697 121.1012 4434.9501953125 58 123.0441 20532.421875 272 123.0804 5761.97509765625 75 124.0519 2745.683349609375 35 125.0597 40026.01953125 531 128.0621 20955.919921875 277 129.0699 32106.041015625 426 130.0777 3098.933349609375 40 131.0855 31542.384765625 418 133.0648 20796.052734375 275 133.1012 15603.5390625 206 135.0441 5207.76025390625 68 135.0804 23430.94921875 310 137.0597 43228.1953125 574 141.0699 17101.447265625 226 142.0777 32443.224609375 430 143.0855 19918.123046875 264 144.0934 3655.91552734375 47 145.0648 23680.845703125 314 145.1012 31850.689453125 422 146.0726 10975.16796875 145 147.0804 26729.390625 354 147.1168 3551.9990234375 46 149.0597 5422.45751953125 71 149.0961 15913.8427734375 210 151.039 5507.88818359375 72 153.0699 4348.8818359375 56 154.0777 11228.1982421875 148 155.0855 10365.6708984375 136 156.0934 3863.8662109375 50 157.0648 10645.9541015625 140 157.1012 31209.603515625 414 158.0726 19896.779296875 263 158.9275 19771.025390625 262 159.0804 41365.10546875 549 159.1168 4615.49462890625 60 160.0883 11363.736328125 150 161.0597 42139.65234375 559 161.0961 30126.310546875 399 162.0675 11338.2802734375 149 163.0754 11383.9853515625 150 167.0855 4863.29150390625 63 169.1012 5448.23779296875 71 170.0726 3489.041015625 45 171.0804 5152.2255859375 67 172.0883 13807.0859375 182 173.0597 4113.93701171875 53 173.0961 27073.767578125 359 174.0675 19037.427734375 252 175.0754 75161.890625 999 175.1118 15881.8955078125 210 176.9377 58996.4453125 783 177.091 12415.5068359375 164 181.0648 3173.784423828125 41 182.0726 4729.642578125 61 185.0961 16492.298828125 218 187.0754 5285.57470703125 69 187.1118 4403.12109375 57 188.0832 11923.1982421875 157 189.091 17500.26171875 231 194.9484 36542.01953125 485 198.0675 5262.3876953125 69 201.091 14209.2626953125 188 203.0703 5157.29052734375 67 203.1067 14684.021484375 194 204.9326 23151.77734375 307 213.091 9839.451171875 129 219.2034 2953.314697265625 38 222.9431 14347.0166015625 189 231.1016 15841.099609375 209 232.9273 5384.43310546875 70 250.9387 5492.98291015625 72 //