ACCESSION: MSBNK-AAFC-AC000387
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 10; R=17500; [M-H2O+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$FOCUSED_ION: BASE_PEAK 321.1346
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1327
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-024i-0193000000-fadf83d5fd99c1609a7a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  157.101 C12H13+ -1.22
  163.0749 C10H11O2+ -2.82
  171.1157 C13H15+ -6.69
  173.0968 C12H13O1+ 4.03
  175.075 C11H11O2+ -2.06
  185.0969 C13H13O1+ 4.31
  187.1128 C13H15O1+ 5.59
  197.0971 C14H13O1+ 5.06
  199.1124 C14H15O1+ 3.24
  203.1079 C13H15O2+ 6.09
  215.1082 C14H15O2+ 7.14
  217.1211 C14H17O2+ -5.6
  231.1028 C14H15O3+ 5.31
  233.1178 C14H17O3+ 2.46
  243.1009 C15H15O3+ -2.77
  251.1282 C14H19O4+ 1.64
  261.1142 C15H17O4+ 7.9
  263.1271 C15H19O4+ -2.61
  279.125 C15H19O5+ 8.25
  291.123 C16H19O5+ 1.04
  303.1248 C17H19O5+ 6.93
  321.1346 C17H21O6+ 4.17
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  157.1012 10076.45703125 49
  163.0754 12958.4912109375 64
  171.1168 12580.662109375 62
  173.0961 13246.185546875 65
  175.0754 9480.6767578125 46
  185.0961 8476.66796875 41
  187.1118 21288.099609375 106
  197.0961 9693.294921875 47
  199.1118 13576.8505859375 67
  203.1067 51545.28125 258
  215.1067 63908.046875 320
  217.1223 13698.607421875 67
  231.1016 24575.572265625 122
  233.1172 29048.921875 145
  243.1016 31476.986328125 157
  251.1278 11381.78515625 56
  261.1121 122795.34375 616
  263.1278 23866.078125 119
  279.1227 162023.609375 814
  291.1227 9873.8701171875 48
  303.1227 37663.546875 188
  321.1333 198711.25 999
//