MassBank Record: AC000388

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3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000388
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; 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$EXACT_MASS: 338.13654000000002497472451068460941314697265625
CH$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: CAS 50722-38-8
CH$LINK: CHEMSPIDER 94569
CH$LINK: COMPTOX DTXSID60891850
CH$LINK: INCHIKEY ADFIQZBYNGPCGY-HTJQZXIKSA-N
CH$LINK: PUBCHEM CID:5458510

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
AC$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$CHROMATOGRAPHY: NAPS_RTI 733
AC$CHROMATOGRAPHY: RETENTION_TIME 2.77
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 279.1247
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1327
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0hr0-0392000000-b2f980938dc6d386a86e
PK$ANNOTATION: 93.0704 C7H9+ 5.5
  147.0804 C10H11O1+ -0.34
  159.1168 C12H15+ -0.28
  173.0961 C12H13O1+ -0.01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  93.0699 13478.4873046875 99
  109.0648 12871.0576171875 94
  135.0804 9322.0185546875 68
  145.1012 10648.7451171875 78
  147.0804 4590.92822265625 33
  157.1012 14321.7177734375 105
  159.0804 5414.00439453125 39
  159.1168 11616.3505859375 85
  163.0754 17401.720703125 128
  169.1012 9450.63671875 69
  171.1168 15084.9560546875 110
  173.0961 17094.603515625 125
  175.0754 13058.6591796875 95
  175.1118 12567.193359375 92
  185.0961 16496.275390625 121
  187.1118 29719.427734375 219
  189.1274 4570.10986328125 32
  197.0961 16280.92578125 119
  199.1118 4466.92333984375 32
  201.091 12606.3369140625 92
  203.1067 52933.0703125 391
  205.0859 4868.64599609375 35
  205.1223 4465.64599609375 32
  213.091 15574.39453125 114
  215.1067 75819.8203125 561
  217.1223 9027.296875 65
  231.1016 31579.705078125 233
  233.1172 29384.783203125 217
  243.1016 35935.8203125 265
  249.1121 12178.48828125 89
  251.1278 16100.111328125 118
  261.1121 119470.8515625 885
  263.1278 23927.6328125 176
  279.1227 134767.46875 999
  303.1227 32803.3515625 242
  321.1333 107238.125 794
//