ACCESSION: MSBNK-AAFC-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$EXACT_MASS: 338.13654
CH$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
//
