MassBank Record: AC000117



 3,15-diacetyldeoxynivalenol; 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: AC000117
RECORD_TITLE: 3,15-diacetyldeoxynivalenol; 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$NAME: 3,15-diacetyldeoxynivalenol CH$NAME: 3,15-Bis(acetyloxy)-12,13-epoxy-7-hydroxytrichothec-9-en-8-one (3alpha)- CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H24O8 CH$EXACT_MASS: 380.1471 CH$SMILES: CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1 CH$LINK INCHIKEY: RANGFOQREJPKIH-QZQWDYNDSA-N CH$LINK: CAS 99604-10-1 CH$LINK: PUBCHEM CID:21120844
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$CHROMATOGRAPHY: RETENTION_TIME 3.22 AC$CHROMATOGRAPHY: NAPS_RTI 860 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 137.0592 MS$FOCUSED_ION: PRECURSOR_M/Z 381.1538 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0gwr-1960000000-fa837af3a58509700b22 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.034 C4H5O1+ 7.33 79.0546 C6H7+ 4.6 81.0703 C6H9+ 5.08 91.0543 C7H7+ 0.7 93.07 C7H9+ 1.2 95.0493 C6H7O1+ 1.62 97.0649 C6H9O1+ 1.05 105.0697 C8H9+ -1.79 107.0491 C7H7O1+ -0.43 109.0647 C7H9O1+ -0.9 113.0596 C6H9O2+ -0.96 121.0645 C8H9O1+ -2.46 123.0437 C7H7O2+ -2.89 125.0594 C7H9O2+ -2.46 131.0851 C10H11+ -3.36 133.0643 C9H9O1+ -3.74 135.0436 C8H7O2+ -3.38 135.0798 C9H11O1+ -4.81 137.0592 C8H9O2+ -3.71 143.0697 C7H11O3+ -3.98 143.085 C11H11+ -3.77 145.0642 C10H9O1+ -4.12 145.1006 C11H13+ -4.08 147.0797 C10H11O1+ -5.1 149.0589 C9H9O2+ -5.42 153.054 C8H9O3+ -4.04 157.1005 C12H13+ -4.4 159.0798 C11H11O1+ -4.09 159.116 C12H15+ -5.3 161.059 C10H9O2+ -4.4 161.0954 C11H13O1+ -4.36 163.0746 C10H11O2+ -4.66 167.0849 C13H11+ -3.83 169.1004 C13H13+ -4.68 171.0793 C12H11O1+ -6.72 173.0954 C12H13O1+ -4.06 175.0746 C11H11O2+ -4.34 175.1107 C12H15O1+ -6.02 177.0903 C11H13O2+ -4.02 179.0695 C10H11O3+ -4.3 185.0952 C13H13O1+ -4.87 187.075 C12H11O2+ -1.92 187.1109 C13H15O1+ -4.56 189.0901 C12H13O2+ -4.82 191.1057 C12H15O2+ -5.04 195.0796 C14H11O1+ -4.36 197.0953 C14H13O1+ -4.07 198.0669 C13H10O2+ -3.2 201.0901 C13H13O2+ -4.54 203.1057 C13H15O2+ -4.75 205.0851 C12H13O3+ -4.01 213.09 C14H13O2+ -4.75 215.1058 C14H15O2+ -4.02 217.0849 C13H13O3+ -4.71 219.1005 C13H15O3+ -4.9 225.0899 C15H13O2+ -4.94 231.1006 C14H15O3+ -4.21 233.116 C14H17O3+ -5.26 243.1005 C15H15O3+ -4.42 249.1113 C14H17O4+ -3.36 261.111 C15H17O4+ -4.35 279.1217 C15H19O5+ -3.58 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 69.0335 102901.953125 51 79.0542 339276.75 170 81.0699 418651.1875 211 91.0542 71632.7109375 35 93.0699 79120.265625 39 95.0491 208668.140625 104 97.0648 334100.28125 168 105.0699 110367.0625 54 107.0491 323599.4375 162 109.0648 728760.5625 368 113.0597 321706.40625 162 121.0648 153390.90625 76 123.0441 217112.84375 109 125.0597 1008560.0 510 131.0855 95214.3671875 47 133.0648 383323.15625 193 135.0441 277206.5 139 135.0804 110448.203125 54 137.0597 1973510.625 999 143.0703 99343.8203125 49 143.0855 83002.4375 41 145.0648 90720.546875 44 145.1012 191796.40625 96 147.0804 82871.359375 40 149.0597 67442.9765625 33 153.0546 365911.75 184 157.1012 235848.171875 118 159.0804 245196.640625 123 159.1168 235895.9375 118 161.0597 113051.421875 56 161.0961 145526.5 72 163.0754 317420.3125 159 167.0855 77715.2890625 38 169.1012 255634.078125 128 171.0804 141699.390625 70 173.0961 741262.0625 374 175.0754 427119.65625 215 175.1118 146930.40625 73 177.091 166992.765625 83 179.0703 135421.21875 67 185.0961 567200.0 286 187.0754 115503.5859375 57 187.1118 565904.0625 285 189.091 724026.75 365 191.1067 63708.12109375 31 195.0804 121630.1640625 60 197.0961 586575.125 296 198.0675 148724.84375 74 201.091 311007.28125 156 203.1067 1474932.375 746 205.0859 190029.078125 95 213.091 1605043.625 812 215.1067 1113976.375 563 217.0859 155198.8125 77 219.1016 205120.703125 102 225.091 292398.0625 147 231.1016 1970352.25 997 233.1172 149114.28125 74 243.1016 698349.6875 352 249.1121 78146.15625 38 261.1121 443587.09375 223 279.1227 406549.59375 205 //