ACCESSION: MSBNK-AAFC-AC000385
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 213.0904
MS$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$SPLASH: splash10-0gy9-1930000000-ee738b6e687dc66edab8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.0548 C6H7+ 7.13
83.0498 C5H7O1+ 7.87
91.0545 C7H7+ 2.9
93.0703 C7H9+ 4.43
95.05 C6H7O1+ 8.98
97.0655 C6H9O1+ 7.23
99.0445 C5H7O2+ 4.48
105.0702 C8H9+ 2.97
107.0502 C7H7O1+ 9.85
107.0859 C8H11+ 3.36
109.0649 C7H9O1+ 0.94
111.0448 C6H7O2+ 6.7
113.0608 C6H9O2+ 9.66
117.07 C9H9+ 0.96
119.086 C9H11+ 3.86
121.0658 C8H9O1+ 8.28
123.0445 C7H7O2+ 3.61
125.0602 C7H9O2+ 3.93
128.0621 C10H8+ 0.3
129.07 C10H9+ 0.87
131.0855 C10H11+ -0.31
133.0646 C9H9O1+ -1.49
135.0448 C8H7O2+ 5.51
135.0807 C9H11O1+ 1.85
136.0523 C8H8O2+ 3.07
137.0603 C8H9O2+ 4.32
141.07 C11H9+ 0.79
142.0787 C11H10+ 6.94
143.0856 C11H11+ 0.42
145.0641 C10H9O1+ -4.81
145.1007 C11H13+ -3.39
147.0804 C10H11O1+ -0.34
149.0596 C9H9O2+ -0.72
149.0962 C10H13O1+ 0.66
151.0397 C8H7O3+ 4.86
151.0752 C9H11O2+ -1.06
153.055 C8H9O3+ 2.5
154.0783 C12H10+ 3.8
155.0864 C12H11+ 5.55
157.0655 C11H9O1+ 4.47
157.101 C12H13+ -1.22
158.0729 C11H10O1+ 1.75
159.0809 C11H11O1+ 2.83
159.1167 C12H15+ -0.9
161.0591 C10H9O2+ -3.77
161.096 C11H13O1+ -0.63
162.0682 C10H10O2+ 4.11
163.0749 C10H11O2+ -2.82
165.0925 C10H13O2+ 9.01
167.086 C13H11+ 2.75
169.1017 C13H13+ 3.0
170.0716 C12H10O1+ -6.02
171.0811 C12H11O1+ 3.8
172.088 C12H12O1+ -1.6
173.0968 C12H13O1+ 4.03
174.0687 C11H10O2+ 6.7
175.075 C11H11O2+ -2.06
175.1122 C12H15O1+ 2.55
177.0918 C11H13O2+ 4.45
179.0709 C10H11O3+ 3.52
179.0845 C14H11+ -5.81
182.0722 C13H10O1+ -2.33
183.0807 C13H11O1+ 1.37
185.0968 C13H13O1+ 3.77
187.0763 C12H11O2+ 5.02
187.1124 C13H15O1+ 3.45
188.082 C12H12O2+ -6.31
189.092 C12H13O2+ 5.22
191.0708 C11H11O3+ 2.77
191.1083 C12H15O2+ 8.56
193.0857 C11H13O3+ -1.15
195.0806 C14H11O1+ 0.77
197.0968 C14H13O1+ 3.54
198.0693 C13H10O2+ 8.92
201.0911 C13H13O2+ 0.44
203.1076 C13H15O2+ 4.61
205.085 C12H13O3+ -4.5
213.0904 C14H13O2+ -2.87
215.108 C14H15O2+ 6.21
219.1011 C13H15O3+ -2.16
223.0954 C12H15O4+ -4.86
225.0905 C15H13O2+ -2.27
231.1022 C14H15O3+ 2.71
233.1183 C14H17O3+ 4.61
243.0997 C15H15O3+ -7.71
249.1127 C14H17O4+ 2.26
261.114 C15H17O4+ 7.14
279.1247 C15H19O5+ 7.17
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
69.0343 45478.18359375 189
79.0542 53106.41796875 221
81.0707 56695.328125 237
83.0491 13087.4521484375 53
91.0542 22082.90625 91
93.0699 25838.658203125 107
95.0491 36548.96484375 152
97.0648 37356.2265625 155
99.0441 14434.2451171875 59
105.0699 31928.2109375 133
107.0491 56621.27734375 236
107.0855 13291.6796875 54
109.0648 82217.9765625 344
111.0441 11763.5263671875 48
113.0597 9773.89453125 40
117.0699 21552.85546875 89
119.0855 18749.94140625 77
121.0648 29697.45703125 123
123.0441 45754.890625 191
125.0597 122358.8125 512
128.0621 10620.4013671875 43
129.0699 25937.169921875 107
131.0855 25864.66796875 107
133.0648 27919.142578125 116
135.0441 15103.0224609375 62
135.0804 42725.921875 178
136.0519 16798.48046875 69
137.0597 194939.890625 817
141.0699 16642.447265625 68
142.0777 21948.685546875 91
143.0855 30614.529296875 127
145.0648 30925.849609375 128
145.1012 36316.8984375 151
147.0804 41083.7421875 171
149.0597 21907.62109375 90
149.0961 18179.701171875 75
151.039 20904.19140625 86
151.0754 11967.9951171875 49
153.0546 33371.35546875 139
154.0777 11923.4013671875 49
155.0855 21980.095703125 91
157.0648 17795.216796875 73
157.1012 84666.7578125 354
158.0726 13821.68359375 57
159.0804 75204.546875 314
159.1168 37437.30078125 156
161.0597 66503.5 278
161.0961 35935.375 149
162.0675 9939.44921875 40
163.0754 65151.18359375 272
165.091 12210.5380859375 50
167.0855 34559.56640625 144
169.1012 37180.52734375 155
170.0726 10571.77734375 43
171.0804 29304.138671875 122
172.0883 13950.1181640625 57
173.0961 86433.2578125 361
174.0675 33841.078125 141
175.0754 192593.875 807
175.1118 44963.48046875 187
177.091 51008.70703125 213
179.0703 10122.2548828125 41
179.0855 10043.3701171875 41
182.0726 15397.0810546875 63
183.0804 15334.3935546875 63
185.0961 124742.59375 522
187.0754 27489.859375 114
187.1118 60429.93359375 252
188.0832 20885.859375 86
189.091 123445.2890625 517
191.0703 11921.361328125 49
191.1067 16652.6015625 68
193.0859 22484.529296875 93
195.0804 30835.40234375 128
197.0961 47997.23828125 200
198.0675 52761.57421875 220
201.091 136875.9375 573
203.1067 206768.5 867
205.0859 33932.19921875 141
213.091 238168.859375 999
215.1067 62891.9765625 263
219.1016 51582.6171875 215
223.0965 11517.853515625 47
225.091 18023.591796875 74
231.1016 177247.625 743
233.1172 16690.4140625 69
243.1016 24331.26953125 101
249.1121 18950.806640625 78
261.1121 24872.171875 103
279.1227 89184.2578125 373
//
