MassBank Record: AC000382



 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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