ACCESSION: MSBNK-AAFC-AC000390
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 215.1078
MS$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$SPLASH: splash10-0q4r-1920000000-41b8f672d07a5317a12f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.0548 C6H7+ 7.13
83.0498 C5H7O1+ 7.87
91.0546 C7H7+ 4.0
93.0703 C7H9+ 4.43
95.05 C6H7O1+ 8.98
97.0654 C6H9O1+ 6.2
105.0703 C8H9+ 3.92
107.0502 C7H7O1+ 9.85
107.0859 C8H11+ 3.36
109.0293 C6H5O2+ 8.22
109.0647 C7H9O1+ -0.9
110.0733 C7H10O1+ 6.14
111.0448 C6H7O2+ 6.7
111.0814 C7H11O1+ 8.55
117.07 C9H9+ 0.96
119.0853 C9H11+ -2.02
121.0647 C8H9O1+ -0.81
123.0447 C7H7O2+ 5.23
125.06 C7H9O2+ 2.33
128.0621 C10H8+ 0.3
129.0701 C10H9+ 1.64
131.0866 C10H11+ 8.09
133.0648 C9H9O1+ 0.02
133.1012 C10H13+ 0.06
135.0449 C8H7O2+ 6.25
135.0806 C9H11O1+ 1.11
137.0605 C8H9O2+ 5.78
141.07 C11H9+ 0.79
142.0783 C11H10+ 4.12
143.0861 C11H11+ 3.91
145.0659 C10H9O1+ 7.6
145.1025 C11H13+ 9.01
147.0804 C10H11O1+ -0.34
147.116 C11H15+ -5.74
149.0958 C10H13O1+ -2.03
151.04 C8H7O3+ 6.85
151.0752 C9H11O2+ -1.06
153.0549 C8H9O3+ 1.84
154.0784 C12H10+ 4.45
155.0865 C12H11+ 6.19
156.0935 C12H12+ 0.86
157.1008 C12H13+ -2.5
158.073 C11H10O1+ 2.38
159.0804 C11H11O1+ -0.31
159.1168 C12H15+ -0.28
161.0592 C10H9O2+ -3.15
161.0961 C11H13O1+ -0.01
163.0745 C10H11O2+ -5.27
165.0704 C13H9+ 3.1
167.0863 C13H11+ 4.55
169.1013 C13H13+ 0.64
171.0817 C12H11O1+ 7.31
171.1178 C13H15+ 5.59
173.0966 C12H13O1+ 2.88
175.0752 C11H11O2+ -0.91
175.1119 C12H15O1+ 0.83
177.0918 C11H13O2+ 4.45
179.0709 C10H11O3+ 3.52
182.0722 C13H10O1+ -2.33
185.0969 C13H13O1+ 4.31
187.0761 C12H11O2+ 3.96
187.1125 C13H15O1+ 3.99
189.0921 C12H13O2+ 5.75
191.1084 C12H15O2+ 9.08
197.0813 C10H13O4+ 2.37
197.0971 C14H13O1+ 5.06
199.1124 C14H15O1+ 3.24
201.0911 C13H13O2+ 0.44
203.1074 C13H15O2+ 3.62
205.1243 C13H17O2+ 9.67
213.0904 C14H13O2+ -2.87
215.1078 C14H15O2+ 5.28
219.101 C13H15O3+ -2.62
225.0906 C15H13O2+ -1.83
231.1024 C14H15O3+ 3.57
233.1183 C14H17O3+ 4.61
243.1006 C15H15O3+ -4.01
261.1135 C15H17O4+ 5.22
279.1205 C15H19O5+ -7.87
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
52.893 2117.644775390625 48
53.0396 1870.626953125 43
53.5396 1757.9637451171875 40
58.6797 1855.9666748046875 42
60.2905 2213.770263671875 51
63.6412 1759.0826416015625 40
64.5878 1960.526123046875 45
66.4195 1932.4873046875 44
67.055 2654.795654296875 61
69.0343 9012.2939453125 211
69.0707 2192.614501953125 50
74.8764 1792.784912109375 41
79.0542 28358.591796875 666
81.0707 16392.63671875 384
83.0491 2355.09521484375 54
91.0542 14003.3037109375 328
91.7184 2058.786865234375 47
93.0699 20876.853515625 490
95.0491 13638.9794921875 320
97.0648 13456.091796875 315
104.9744 2607.978515625 60
105.0699 21204.607421875 498
106.8749 2117.41455078125 48
107.0491 4213.57421875 98
107.0855 14948.232421875 350
109.0284 23726.994140625 557
109.0648 34382.37890625 808
110.0726 2158.797607421875 49
111.0441 8987.7119140625 210
111.0804 2932.47802734375 68
111.8314 2373.500732421875 54
117.0699 5622.16748046875 131
119.0855 12358.4501953125 290
121.0648 9581.8203125 224
123.0441 17314.091796875 406
125.0597 15854.1982421875 372
128.0621 2577.6015625 59
129.0699 4708.58984375 109
131.0855 12136.623046875 284
133.0648 4447.5078125 103
133.1012 3455.9033203125 80
135.0441 4467.345703125 104
135.0804 14536.32421875 341
137.0597 16428.12890625 385
141.0699 2904.972412109375 67
142.0777 9183.4912109375 215
143.0855 13099.0771484375 307
145.0648 4784.89111328125 111
145.1012 19405.142578125 455
146.6381 2193.052490234375 50
147.0804 18540.978515625 435
147.1168 3798.8466796875 88
149.0961 3649.844970703125 84
151.039 3869.77978515625 90
151.0754 4680.39306640625 109
153.0546 11218.5419921875 263
153.5987 2578.218994140625 59
154.0777 2500.57861328125 57
155.0855 2579.84814453125 59
156.0934 4527.29296875 105
157.1012 18629.10546875 437
158.0726 3246.720947265625 75
159.0804 22306.05078125 524
159.1168 15797.41015625 370
161.0597 2924.3642578125 67
161.0961 11753.873046875 275
163.0754 20868.458984375 490
165.0699 2380.671142578125 55
167.0855 3275.400390625 76
169.1012 19542.453125 459
171.0804 4515.97705078125 105
171.1168 8985.9814453125 210
172.0902 3537.111328125 82
173.0961 33442.50390625 786
175.0754 18865.91015625 443
175.1118 26157.8671875 614
177.091 4721.0341796875 110
179.0703 4948.15283203125 115
182.0726 5170.689453125 120
185.0961 29253.068359375 687
187.0754 4635.32568359375 108
187.1118 26187.337890625 615
189.091 17128.01953125 402
191.1067 2607.416748046875 60
197.0808 6065.31689453125 141
197.0961 25387.595703125 596
199.1118 3840.925537109375 89
201.091 13499.908203125 316
203.1067 36644.89453125 861
205.1223 3229.56201171875 75
213.091 14418.298828125 338
215.1067 42468.2734375 999
219.1016 3914.756591796875 91
224.0436 2314.2041015625 53
225.091 3556.32470703125 82
231.1016 13404.36328125 314
233.1172 8880.357421875 208
243.1016 4983.3037109375 116
261.1121 21791.900390625 512
279.1227 10196.068359375 239
286.5047 2262.688720703125 52
305.2933 2495.7177734375 57
315.7022 2275.841552734375 52
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