ACCESSION: MSBNK-AAFC-AC000115
RECORD_TITLE: 3,15-Diacetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 10; 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

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 10(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$FOCUSED_ION: BASE_PEAK 381.1526
MS$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$SPLASH: splash10-001i-0296000000-2259af318825677fdc67
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  109.0647 C7H9O1+ -0.9
  125.0593 C7H9O2+ -3.26
  133.0643 C9H9O1+ -3.74
  137.0592 C8H9O2+ -3.71
  173.0953 C12H13O1+ -4.63
  187.1109 C13H15O1+ -4.56
  189.0902 C12H13O2+ -4.29
  197.0952 C14H13O1+ -4.58
  203.1057 C13H15O2+ -4.75
  213.09 C14H13O2+ -4.75
  215.1058 C14H15O2+ -4.02
  225.0899 C15H13O2+ -4.94
  231.1006 C14H15O3+ -4.21
  243.1005 C15H15O3+ -4.42
  261.111 C15H17O4+ -4.35
  273.1108 C16H17O4+ -4.89
  279.1215 C15H19O5+ -4.29
  303.1213 C17H19O5+ -4.61
  321.132 C17H21O6+ -3.92
  381.1526 C19H25O8+ -4.68
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109.0648 308236.75 40
  125.0597 703404.25 94
  133.0648 294569.84375 39
  137.0597 1207844.125 163
  173.0961 263544.0625 34
  187.1118 242545.515625 32
  189.091 300158.09375 39
  197.0961 242545.03125 32
  203.1067 586568.625 78
  213.091 1144651.0 154
  215.1067 1053233.5 142
  225.091 247232.0 32
  231.1016 3469623.25 471
  243.1016 1537732.375 208
  261.1121 1197645.75 162
  273.1121 381382.71875 50
  279.1227 2051445.125 278
  303.1227 353839.28125 47
  321.1333 907140.75 122
  381.1544 7346065.0 999
//