ACCESSION: MSBNK-AAFC-AC000382
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 10; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.77
AC$CHROMATOGRAPHY: NAPS_RTI 733
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 339.146
MS$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$SPLASH: splash10-0019-0196000000-b6ef903dbb12f16ada3b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  109.0648 C7H9O1+ 0.02
  125.0599 C7H9O2+ 1.54
  137.0603 C8H9O2+ 4.32
  189.0922 C12H13O2+ 6.28
  201.0911 C13H13O2+ 0.44
  203.108 C13H15O2+ 6.58
  213.0901 C14H13O2+ -4.28
  215.1083 C14H15O2+ 7.61
  219.1008 C13H15O3+ -3.53
  223.0953 C12H15O4+ -5.31
  231.1024 C14H15O3+ 3.57
  243.1004 C15H15O3+ -4.83
  249.1136 C14H17O4+ 5.88
  261.1139 C15H17O4+ 6.76
  279.1247 C15H19O5+ 7.17
  297.1323 C15H21O6+ -3.23
  321.1345 C17H21O6+ 3.86
  339.146 C17H23O7+ 6.42
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  109.0648 33259.14453125 37
  125.0597 35814.46875 40
  137.0597 58890.67578125 67
  189.091 34638.83984375 39
  201.091 55462.05859375 63
  203.1067 72752.5078125 83
  213.091 94517.9140625 109
  215.1067 78797.3515625 90
  219.1016 39754.40625 45
  223.0965 27539.642578125 31
  231.1016 464492.4375 540
  243.1016 80077.171875 92
  249.1121 50720.984375 58
  261.1121 142239.09375 164
  279.1227 208863.953125 242
  297.1333 129131.984375 149
  321.1333 158582.59375 184
  339.1438 857029.25 999
//