MassBank Record: AC000116



 3,15-diacetyldeoxynivalenol; 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: AC000116
RECORD_TITLE: 3,15-diacetyldeoxynivalenol; 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$NAME: 3,15-diacetyldeoxynivalenol CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.22 AC$CHROMATOGRAPHY: NAPS_RTI 860 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 231.1005 MS$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: splash10-01si-0591000000-8ef320551414ba244348 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 95.0493 C6H7O1+ 1.62 97.0649 C6H9O1+ 1.05 107.0491 C7H7O1+ -0.43 109.0647 C7H9O1+ -0.9 113.0595 C6H9O2+ -1.84 125.0593 C7H9O2+ -3.26 133.0643 C9H9O1+ -3.74 135.0435 C8H7O2+ -4.12 137.0591 C8H9O2+ -4.44 143.0697 C7H11O3+ -3.98 153.0539 C8H9O3+ -4.69 159.0798 C11H11O1+ -4.09 159.1161 C12H15+ -4.68 163.0746 C10H11O2+ -4.66 173.0953 C12H13O1+ -4.63 175.0745 C11H11O2+ -4.91 179.0695 C10H11O3+ -4.3 185.0948 C13H13O1+ -7.03 187.1108 C13H15O1+ -5.1 189.0901 C12H13O2+ -4.82 197.0952 C14H13O1+ -4.58 201.0901 C13H13O2+ -4.54 203.1057 C13H15O2+ -4.75 205.0851 C12H13O3+ -4.01 213.09 C14H13O2+ -4.75 215.1057 C14H15O2+ -4.48 217.0848 C13H13O3+ -5.17 219.1004 C13H15O3+ -5.36 225.0899 C15H13O2+ -4.94 231.1005 C14H15O3+ -4.65 233.1161 C14H17O3+ -4.83 243.1004 C15H15O3+ -4.83 249.1109 C14H17O4+ -4.96 261.1109 C15H17O4+ -4.73 265.1059 C14H17O5+ -4.32 273.1107 C16H17O4+ -5.26 279.1214 C15H19O5+ -4.65 303.1213 C17H19O5+ -4.61 321.1318 C17H21O6+ -4.55 381.1526 C19H25O8+ -4.68 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 79.0542 194028.078125 58 81.0699 291000.5 88 95.0491 161077.5625 48 97.0648 208614.875 63 107.0491 179978.109375 54 109.0648 532454.5 162 113.0597 242840.53125 73 125.0597 945563.3125 289 133.0648 421873.6875 128 135.0441 214985.671875 65 137.0597 1660972.25 510 143.0703 132003.359375 39 153.0546 314355.625 95 159.0804 108222.7265625 32 159.1168 119526.4296875 35 163.0754 148984.09375 44 173.0961 511613.71875 156 175.0754 216985.515625 65 179.0703 193980.0625 58 185.0961 289897.375 88 187.1118 431638.90625 131 189.091 520766.34375 159 197.0961 388111.8125 118 201.091 259033.875 78 203.1067 1032266.5625 316 205.0859 156136.75 47 213.091 1423187.875 436 215.1067 1244586.125 381 217.0859 115814.765625 34 219.1016 180291.71875 54 225.091 307637.78125 93 231.1016 3250211.25 999 233.1172 216435.421875 65 243.1016 1254034.375 384 249.1121 112972.34375 33 261.1121 1048131.375 321 265.107 122814.546875 36 273.1121 185574.109375 56 279.1227 1580136.625 485 303.1227 149438.203125 44 321.1333 294489.21875 89 381.1544 1076556.5 330 //