ACCESSION: MSBNK-AAFC-AC000374
RECORD_TITLE: 15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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 137.0603
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: splash10-01ri-1980000000-62009fbd46e5865d2a6a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
83.0498 C5H7O1+ 7.87
95.05 C6H7O1+ 8.98
97.0654 C6H9O1+ 6.2
105.0704 C8H9+ 4.87
107.0491 C7H7O1+ -0.43
122.0563 C4H10O4+ -8.64
125.0601 C7H9O2+ 3.13
135.0449 C8H7O2+ 6.25
137.0603 C8H9O2+ 4.32
157.101 C12H13+ -1.22
159.0807 C11H11O1+ 1.57
159.1168 C12H15+ -0.28
161.0961 C11H13O1+ -0.01
171.0818 C12H11O1+ 7.89
173.0968 C12H13O1+ 4.03
175.075 C11H11O2+ -2.06
177.0918 C11H13O2+ 4.45
185.0969 C13H13O1+ 4.31
187.1125 C13H15O1+ 3.99
189.0897 C12H13O2+ -6.94
197.0971 C14H13O1+ 5.06
198.0665 C13H10O2+ -5.22
201.0912 C13H13O2+ 0.93
203.1076 C13H15O2+ 4.61
213.0902 C14H13O2+ -3.81
215.1081 C14H15O2+ 6.68
219.101 C13H15O3+ -2.62
223.0987 C12H15O4+ 9.93
231.1023 C14H15O3+ 3.14
233.1183 C14H17O3+ 4.61
243.1006 C15H15O3+ -4.01
249.1133 C14H17O4+ 4.67
254.1294 C17H18O2+ -2.92
261.1142 C15H17O4+ 7.9
279.1249 C15H19O5+ 7.89
297.1323 C15H21O6+ -3.23
321.1346 C17H21O6+ 4.17
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
60.8837 1780.8756103515625 38
62.6884 2159.9921875 47
63.4058 1958.27490234375 42
69.0343 10137.2548828125 224
81.0707 3659.2373046875 80
83.0491 2168.92236328125 47
95.0491 2987.88818359375 65
97.0648 3387.826904296875 74
105.0699 3385.00830078125 74
107.0491 3233.4912109375 70
109.0659 4633.73681640625 102
111.4477 2054.72021484375 44
122.0574 2127.1962890625 46
125.0597 10338.8935546875 229
135.0441 2348.297607421875 51
137.0597 44937.03515625 999
143.8538 2190.9169921875 47
157.1012 4234.92138671875 93
159.0804 5484.55517578125 121
159.1168 4301.24951171875 94
161.0961 3011.3056640625 66
171.0804 2814.7666015625 61
173.0961 9052.044921875 200
175.0754 10675.876953125 236
177.091 3061.72265625 67
185.0961 5595.99560546875 123
187.1118 4198.7470703125 92
189.091 11050.3291015625 244
197.0961 4208.30078125 92
198.0675 2362.56201171875 51
201.091 5412.083984375 119
203.1067 15157.287109375 336
205.0881 3478.71337890625 76
213.091 18574.1484375 412
215.1067 9272.453125 205
219.1016 3717.41015625 81
223.0965 2419.776123046875 52
231.1016 25031.775390625 556
233.1172 3277.8125 71
243.1016 8890.8408203125 196
249.1121 5359.85693359375 118
254.1301 2673.00341796875 58
261.1121 25087.203125 557
279.1227 12630.859375 280
297.1333 3128.111083984375 68
321.1333 5551.166015625 122
//
