ACCESSION: MSBNK-AAFC-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, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
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
CH$LINK: COMPTOX DTXSID30891807
CH$LINK: CHEMSPIDER 492916

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2
AC$CHROMATOGRAPHY: NAPS_RTI 963
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-01si-0591000000-a1a41432b0559481cfa5
PK$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
//