ACCESSION: MSBNK-AAFC-AC000386
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 175.0751
MS$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$SPLASH: splash10-056r-1900000000-dd7e0d4148f95b104562
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.0548 C6H7+ 7.13
83.0498 C5H7O1+ 7.87
91.0546 C7H7+ 4.0
93.0704 C7H9+ 5.5
95.05 C6H7O1+ 8.98
97.0655 C6H9O1+ 7.23
99.0445 C5H7O2+ 4.48
105.0704 C8H9+ 4.87
107.0501 C7H7O1+ 8.91
107.0856 C8H11+ 0.56
108.0574 C7H8O1+ 3.96
109.0649 C7H9O1+ 0.94
115.0548 C9H7+ 4.9
117.07 C9H9+ 0.96
119.0866 C9H11+ 8.9
121.0647 C8H9O1+ -0.81
123.0444 C7H7O2+ 2.8
124.053 C7H8O2+ 9.01
125.0601 C7H9O2+ 3.13
128.062 C10H8+ -0.48
129.0702 C10H9+ 2.42
130.0787 C10H10+ 7.58
131.0496 C9H7O1+ 3.46
131.0852 C10H11+ -2.59
133.0648 C9H9O1+ 0.02
133.1005 C10H13+ -5.2
135.0448 C8H7O2+ 5.51
135.0806 C9H11O1+ 1.11
136.0523 C8H8O2+ 3.07
137.0603 C8H9O2+ 4.32
141.0699 C11H9+ 0.09
142.0782 C11H10+ 3.42
143.0859 C11H11+ 2.52
144.093 C11H12+ -2.54
145.0642 C10H9O1+ -4.12
145.1023 C11H13+ 7.64
146.0738 C10H10O1+ 8.05
147.0804 C10H11O1+ -0.34
149.0598 C9H9O2+ 0.62
149.0952 C10H13O1+ -6.05
151.04 C8H7O3+ 6.85
151.0752 C9H11O2+ -1.06
152.0628 C12H8+ 4.85
153.055 C8H9O3+ 2.5
153.0692 C12H9+ -4.49
154.0782 C12H10+ 3.15
155.0865 C12H11+ 6.19
157.0654 C11H9O1+ 3.83
157.101 C12H13+ -1.22
158.073 C11H10O1+ 2.38
159.0806 C11H11O1+ 0.94
159.1165 C12H15+ -2.16
160.0884 C11H12O1+ 0.77
161.0592 C10H9O2+ -3.15
161.096 C11H13O1+ -0.63
162.0682 C10H10O2+ 4.11
163.0747 C10H11O2+ -4.05
165.07 C13H9+ 0.68
165.0925 C10H13O2+ 9.01
166.0788 C13H10+ 6.54
167.0861 C13H11+ 3.35
169.1014 C13H13+ 1.23
170.0735 C12H10O1+ 5.15
171.0816 C12H11O1+ 6.72
172.0884 C12H12O1+ 0.72
173.06 C11H9O2+ 1.69
173.0966 C12H13O1+ 2.88
174.0687 C11H10O2+ 6.7
175.0751 C11H11O2+ -1.49
175.1126 C12H15O1+ 4.83
177.0915 C11H13O2+ 2.76
179.0868 C14H11+ 7.04
182.0722 C13H10O1+ -2.33
183.0802 C13H11O1+ -1.37
185.0967 C13H13O1+ 3.23
187.0765 C12H11O2+ 6.09
187.1124 C13H15O1+ 3.45
188.0824 C12H12O2+ -4.18
189.092 C12H13O2+ 5.22
195.081 C14H11O1+ 2.82
197.0971 C14H13O1+ 5.06
198.0691 C13H10O2+ 7.91
201.0909 C13H13O2+ -0.56
203.1076 C13H15O2+ 4.61
213.0904 C14H13O2+ -2.87
215.108 C14H15O2+ 6.21
219.101 C13H15O3+ -2.62
231.1023 C14H15O3+ 3.14
279.1249 C15H19O5+ 7.89
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
55.0189 19328.388671875 93
67.0551 27066.70703125 131
69.0343 66506.734375 324
79.0542 125706.375 614
81.0708 100967.0234375 493
83.0491 15886.6748046875 76
91.0542 75802.96875 370
93.0699 37629.046875 183
95.0491 63314.06640625 308
97.0648 50532.859375 246
99.0441 14088.3525390625 67
103.0556 10716.0546875 51
105.0699 96471.2421875 471
107.0491 76170.6015625 371
107.0855 27275.45703125 132
108.057 11131.5205078125 53
109.0648 108337.8359375 529
115.0542 20390.37109375 98
117.0699 56236.703125 274
119.0855 45267.09375 220
121.0648 75782.203125 369
123.0441 56503.31640625 275
124.0519 20646.33984375 100
125.0597 96671.1875 472
128.0621 35074.1015625 170
129.0699 87543.015625 427
130.0777 17773.548828125 85
131.0491 10053.54296875 48
131.0855 60374.91796875 294
133.0648 39246.9375 191
133.1012 21622.49609375 104
135.0441 13764.9150390625 66
135.0804 54945.55078125 267
136.0519 11602.3046875 55
137.0597 195993.328125 958
141.0699 47182.53125 229
142.0777 95317.84375 465
143.0855 57764.46875 281
144.0934 10782.474609375 51
145.0648 57412.49609375 280
145.1012 57399.89453125 279
146.0726 11564.55859375 55
147.0804 68995.546875 336
149.0597 21191.822265625 102
149.0961 26074.548828125 126
151.039 21314.931640625 103
151.0754 12751.0947265625 61
152.0621 22961.244140625 111
153.0546 20058.189453125 97
153.0699 14992.345703125 72
154.0777 34035.33203125 165
155.0855 35297.9453125 171
157.0648 20554.09375 99
157.1012 99371.234375 485
158.0726 42154.93359375 205
159.0804 100798.296875 492
159.1168 29781.806640625 144
160.0883 12165.9208984375 58
161.0597 86039.671875 420
161.0961 43890.37109375 213
162.0675 13526.9931640625 65
163.0754 45850.09765625 223
165.0699 23264.365234375 112
165.091 9507.541015625 45
166.0777 10006.5283203125 47
167.0855 51865.47265625 252
169.1012 36480.87890625 177
170.0726 36104.71484375 175
171.0804 32024.4609375 155
172.0883 22909.287109375 111
173.0597 13434.9677734375 64
173.0961 67411.78125 328
174.0675 45006.62890625 219
175.0754 204295.015625 999
175.1118 32011.197265625 155
177.091 32810.52734375 159
179.0855 13555.216796875 65
182.0726 24943.701171875 121
183.0804 27140.650390625 131
185.0961 88406.0625 431
187.0754 26669.751953125 129
187.1118 16026.068359375 77
188.0832 40251.70703125 196
189.091 62228.43359375 303
195.0804 37039.62890625 180
197.0961 29125.712890625 141
198.0675 104936.34375 512
201.091 66618.46875 325
203.1067 61019.4609375 297
205.0881 11545.873046875 55
213.091 79700.7890625 389
215.1067 14747.7216796875 71
219.1016 13836.169921875 66
231.1016 47795.83203125 232
279.1227 10775.7236328125 51
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