ACCESSION: MSBNK-AAFC-AC000373
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; 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$NAME: 15-Acetyldeoxynivalenol
CH$NAME: 15-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)O)C)COC(=O)C
CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
CH$LINK: INCHIKEY
IDGRYIRJIFKTAN-HTJQZXIKSA-N
CH$LINK: CAS
88337-96-6
CH$LINK: PUBCHEM
CID:10382483
CH$LINK: CHEMSPIDER
8557926
AC$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 2.71
AC$CHROMATOGRAPHY: NAPS_RTI 700
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 261.1142
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: splash10-01ws-0392000000-d4015ac523cfd41114d5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
83.0498 C5H7O1+ 7.87
95.05 C6H7O1+ 8.98
97.0654 C6H9O1+ 6.2
125.0601 C7H9O2+ 3.13
137.0603 C8H9O2+ 4.32
159.0807 C11H11O1+ 1.57
169.1018 C13H13+ 3.6
173.0968 C12H13O1+ 4.03
175.075 C11H11O2+ -2.06
177.0918 C11H13O2+ 4.45
179.1778 C13H23+ -9.22
185.0969 C13H13O1+ 4.31
187.1125 C13H15O1+ 3.99
189.0921 C12H13O2+ 5.75
197.0945 C14H13O1+ -8.13
201.0912 C13H13O2+ 0.93
203.1081 C13H15O2+ 7.07
213.0904 C14H13O2+ -2.87
215.108 C14H15O2+ 6.21
219.101 C13H15O3+ -2.62
231.1026 C14H15O3+ 4.44
233.1183 C14H17O3+ 4.61
249.1144 C14H17O4+ 9.09
251.1282 C14H19O4+ 1.64
253.1447 C14H21O4+ 4.98
261.1142 C15H17O4+ 7.9
279.1249 C15H19O5+ 7.89
297.1324 C15H21O6+ -2.89
314.133 C15H22O7+ -9.54
321.1343 C17H21O6+ 3.24
339.1462 C17H23O7+ 7.01
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.8245 1794.13232421875 32
60.9568 2362.6171875 43
77.343 2194.91796875 40
83.0491 2217.87060546875 41
86.8696 2055.587158203125 37
88.5462 2013.68603515625 37
91.7242 1947.873291015625 35
95.0491 2546.00341796875 47
97.0648 3090.00732421875 57
112.5664 2187.35205078125 40
125.0597 11649.78515625 219
137.0597 49451.1796875 936
148.3422 2247.748046875 41
159.0804 2298.805419921875 42
169.1012 2970.568603515625 55
173.0961 2232.143310546875 41
175.0754 3222.565185546875 60
177.091 4652.0859375 87
179.1795 2366.137939453125 43
185.0961 3082.342529296875 57
187.1118 4451.03076171875 83
189.091 9123.6181640625 171
197.0961 3216.791748046875 59
199.1097 2844.646728515625 52
201.091 3805.614501953125 71
203.1067 16270.71484375 307
213.091 12128.1494140625 228
215.1067 17498.8125 330
219.1016 3518.385498046875 65
231.1016 34912.54296875 660
232.6161 2637.043212890625 48
233.1172 4530.15380859375 84
243.1042 10508.25390625 198
249.1121 17076.634765625 322
251.1278 3381.0830078125 63
253.1434 8750.533203125 164
261.1121 52769.34375 999
279.1227 27979.390625 529
297.1333 24748.9453125 468
314.136 2345.947998046875 43
321.1333 46421.23828125 878
339.1438 14817.8857421875 279
//
