MassBank Record: AC000388



 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) \n

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 commercial standard

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$FOCUSED_ION: BASE_PEAK 279.1247 MS$FOCUSED_ION: PRECURSOR_M/Z 321.1327 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0hr0-0392000000-b2f980938dc6d386a86e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0704 C7H9+ 5.5 109.0649 C7H9O1+ 0.94 135.0806 C9H11O1+ 1.11 145.1024 C11H13+ 8.33 147.0804 C10H11O1+ -0.34 157.101 C12H13+ -1.22 159.0807 C11H11O1+ 1.57 159.1168 C12H15+ -0.28 163.0752 C10H11O2+ -0.98 169.1018 C13H13+ 3.6 171.1178 C13H15+ 5.59 173.0961 C12H13O1+ -0.01 175.075 C11H11O2+ -2.06 175.1124 C12H15O1+ 3.69 185.0974 C13H13O1+ 7.01 187.1127 C13H15O1+ 5.06 189.1291 C13H17O1+ 8.96 197.0957 C14H13O1+ -2.04 199.1124 C14H15O1+ 3.24 201.0911 C13H13O2+ 0.44 203.1081 C13H15O2+ 7.07 205.0853 C12H13O3+ -3.03 205.1243 C13H17O2+ 9.67 213.0897 C14H13O2+ -6.16 215.108 C14H15O2+ 6.21 217.1241 C14H17O2+ 8.22 231.1033 C14H15O3+ 7.47 233.1186 C14H17O3+ 5.89 243.1008 C15H15O3+ -3.18 249.1133 C14H17O4+ 4.67 251.1282 C14H19O4+ 1.64 261.114 C15H17O4+ 7.14 263.1268 C15H19O4+ -3.75 279.1247 C15H19O5+ 7.17 303.1237 C17H19O5+ 3.31 321.1345 C17H21O6+ 3.86 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 //