ACCESSION: MSBNK-AAFC-AC000383
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 3-Acetyldeoxynivalenol
CH$NAME: 3-monoacetyldeoxynivalenol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₂₂O₇
CH$EXACT_MASS: 338.13654
CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
CH$LINK: INCHIKEY ADFIQZBYNGPCGY-HTJQZXIKSA-N
CH$LINK: CAS 50722-38-8
CH$LINK: PUBCHEM CID:5458510
CH$LINK: CHEMSPIDER 94569
CH$LINK: COMPTOX DTXSID60891850

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
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$CHROMATOGRAPHY: RETENTION_TIME 2.77
AC$CHROMATOGRAPHY: NAPS_RTI 733
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 231.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1433
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$SPLASH: splash10-01qi-0291000000-cebb4300e10a9aa67230
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  109.065 C7H9O1+ 1.85
  125.0603 C7H9O2+ 4.73
  137.0603 C8H9O2+ 4.32
  153.0547 C8H9O3+ 0.54
  163.0749 C10H11O2+ -2.82
  173.0966 C12H13O1+ 2.88
  175.0751 C11H11O2+ -1.49
  185.0969 C13H13O1+ 4.31
  187.1122 C13H15O1+ 2.38
  189.0921 C12H13O2+ 5.75
  197.0972 C14H13O1+ 5.57
  201.091 C13H13O2+ -0.06
  203.1076 C13H15O2+ 4.61
  205.0859 C12H13O3+ -0.11
  213.0904 C14H13O2+ -2.87
  215.1081 C14H15O2+ 6.68
  219.1008 C13H15O3+ -3.53
  223.0955 C12H15O4+ -4.41
  225.0899 C15H13O2+ -4.94
  231.1023 C14H15O3+ 3.14
  233.118 C14H17O3+ 3.32
  243.1005 C15H15O3+ -4.42
  249.1129 C14H17O4+ 3.07
  261.114 C15H17O4+ 7.14
  279.1246 C15H19O5+ 6.81
  291.1229 C16H19O5+ 0.69
  297.1321 C15H21O6+ -3.9
  321.1342 C17H21O6+ 2.93
  339.1458 C17H23O7+ 5.83
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  109.0648 63280.45703125 95
  125.0597 83270.1484375 125
  137.0597 129615.2578125 195
  153.0546 43353.17578125 64
  163.0754 32760.791015625 48
  173.0961 27485.974609375 40
  175.0754 55752.1484375 83
  185.0961 32103.861328125 47
  187.1118 47052.27734375 70
  189.091 94869.8671875 143
  197.0961 36544.88671875 54
  201.091 117032.25 176
  203.1067 189146.21875 286
  205.0859 28168.953125 41
  213.091 256982.375 389
  215.1067 133372.53125 201
  219.1016 67964.21875 102
  223.0965 57009.171875 85
  225.091 26633.53515625 39
  231.1016 658808.1875 999
  233.1172 37736.359375 56
  243.1016 118591.4609375 179
  249.1121 86158.6015625 129
  261.1121 189631.828125 286
  279.1227 286306.25 433
  291.1227 32991.9296875 49
  297.1333 156555.71875 236
  321.1333 161968.640625 244
  339.1438 378118.40625 572
//