ACCESSION: MSBNK-AAFC-AC000113
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard
CH$NAME: Deoxynivalenol
CH$NAME: Vomitoxin
CH$NAME: 12,13-Epoxy-3-alpha,7-alpha,15-trihydroxy-9-trichothecen-8-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C15H20O6
CH$EXACT_MASS: 296.12598
CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
CH$LINK: INCHIKEY
LINOMUASTDIRTM-QGRHZQQGSA-N
CH$LINK: CAS
51481-10-8
CH$LINK: PUBCHEM
CID:40024
CH$LINK: CHEMSPIDER
36584
CH$LINK: KNAPSACK
C00003201
CH$LINK: COMPTOX
DTXSID3020382
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35(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$CHROMATOGRAPHY: RETENTION_TIME 2.3
AC$CHROMATOGRAPHY: NAPS_RTI 504
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 203.106
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1327
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$SPLASH: splash10-0fc0-2940000000-96a4eac3a91974e29374
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
71.0496 C4H7O1+ 6.39
79.0546 C6H7+ 4.6
81.0705 C6H9+ 7.55
83.0496 C5H7O1+ 5.47
85.0288 C4H5O2+ 4.66
89.0602 C4H9O2+ 5.52
91.0545 C7H7+ 2.9
93.0702 C7H9+ 3.35
95.0492 C6H7O1+ 0.57
97.065 C6H9O1+ 2.08
99.044 C5H7O2+ -0.57
103.0391 C4H7O3+ 1.3
105.0701 C8H9+ 2.02
107.0495 C7H7O1+ 3.31
107.0857 C8H11+ 1.49
109.0284 C6H5O2+ -0.04
109.0649 C7H9O1+ 0.94
117.0699 C9H9+ 0.1
119.0488 C8H7O1+ -2.91
119.0854 C9H11+ -1.18
121.0646 C8H9O1+ -1.64
123.0441 C7H7O2+ 0.36
123.0802 C8H11O1+ -2.03
125.0596 C7H9O2+ -0.86
127.0752 C7H11O2+ -1.26
128.0621 C10H8+ 0.3
129.0695 C10H9+ -3.01
131.0848 C10H11+ -5.65
133.0645 C9H9O1+ -2.24
133.1008 C10H13+ -2.95
135.044 C8H7O2+ -0.41
135.0801 C9H11O1+ -2.59
137.0594 C8H9O2+ -2.25
141.0687 C11H9+ -8.42
142.0776 C11H10+ -0.8
143.0856 C11H11+ 0.42
145.0648 C10H9O1+ 0.01
145.1008 C11H13+ -2.7
146.0721 C10H10O1+ -3.59
147.0798 C10H11O1+ -4.42
147.1168 C11H15+ -0.3
149.0592 C9H9O2+ -3.41
149.0959 C10H13O1+ -1.35
151.0387 C8H7O3+ -1.76
151.0749 C9H11O2+ -3.04
153.0543 C8H9O3+ -2.08
154.0772 C12H10+ -3.34
155.086 C12H11+ 2.97
157.1006 C12H13+ -3.77
158.0724 C11H10O1+ -1.42
159.08 C11H11O1+ -2.83
159.1163 C12H15+ -3.42
161.059 C10H9O2+ -4.4
161.0953 C11H13O1+ -4.98
163.075 C10H11O2+ -2.21
165.0908 C10H13O2+ -1.28
167.0848 C13H11+ -4.43
169.1006 C13H13+ -3.5
171.0797 C12H11O1+ -4.38
172.0882 C12H12O1+ -0.44
173.0957 C12H13O1+ -2.32
174.0672 C11H10O2+ -1.92
175.0747 C11H11O2+ -3.77
175.1107 C12H15O1+ -6.02
177.0902 C11H13O2+ -4.59
185.0953 C13H13O1+ -4.33
187.0749 C12H11O2+ -2.46
187.1113 C13H15O1+ -2.43
188.0827 C12H12O2+ -2.58
189.0905 C12H13O2+ -2.71
191.1056 C12H15O2+ -5.57
195.0799 C14H11O1+ -2.82
197.0954 C14H13O1+ -3.56
198.0676 C13H10O2+ 0.33
201.0905 C13H13O2+ -2.55
203.07 C12H11O3+ -1.33
203.106 C13H15O2+ -3.27
205.0859 C12H13O3+ -0.11
213.0908 C14H13O2+ -0.99
215.106 C14H15O2+ -3.09
219.1005 C13H15O3+ -4.9
231.1009 C14H15O3+ -2.92
233.1167 C14H17O3+ -2.26
249.1112 C14H17O4+ -3.76
251.1269 C14H19O4+ -3.54
261.1112 C15H17O4+ -3.58
267.1204 C14H19O5+ -8.6
279.1209 C15H19O5+ -6.44
297.1313 C15H21O6+ -6.6
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
55.0185 9714.3984375 112
55.0549 5738.68212890625 65
57.0341 3093.0380859375 35
67.0542 10252.8017578125 118
69.0335 37330.4609375 434
69.0706 3902.717041015625 44
71.0491 4333.03271484375 49
79.0542 29594.111328125 343
81.0699 18512.193359375 214
83.0491 15728.4599609375 182
84.96 15931.85546875 184
85.0284 14510.9755859375 168
89.0597 4292.5869140625 49
91.0542 14921.1650390625 172
93.0699 17080.59765625 198
95.0491 30963.6015625 359
97.0648 36384.63671875 423
99.0441 3402.896484375 38
102.9703 4296.66845703125 49
103.039 5621.4033203125 64
105.0699 27952.216796875 324
107.0491 19711.861328125 228
107.0855 11168.4716796875 129
109.0284 10183.537109375 117
109.0648 30867.453125 358
117.0699 12533.9951171875 145
119.0491 3043.035400390625 34
119.0855 15344.794921875 177
121.0648 30425.396484375 353
123.0441 23807.076171875 276
123.0804 10467.6396484375 120
125.0597 67405.6328125 784
127.0754 5941.24853515625 68
128.0621 2951.18896484375 33
129.0699 4581.65576171875 52
131.0855 24280.1640625 281
133.0648 23474.873046875 272
133.1012 5572.95703125 63
135.0441 4459.48974609375 50
135.0804 15355.455078125 177
137.0597 42747.5234375 497
141.0699 3149.17578125 35
142.0777 12168.2578125 140
143.0855 13484.876953125 156
145.0648 14248.7412109375 165
145.1012 18536.822265625 215
146.0726 2965.44775390625 33
147.0804 24897.802734375 289
147.1168 5218.0771484375 59
149.0597 16247.890625 188
149.0961 14401.0927734375 166
151.039 3505.53857421875 39
151.0754 3870.462158203125 44
153.0546 3166.760009765625 35
154.0777 4498.57958984375 51
155.0855 5013.52685546875 57
157.1012 22852.33203125 265
158.0726 9964.984375 115
158.9267 3062.00048828125 34
159.0804 39767.90234375 462
159.1168 22027.384765625 255
161.0597 41244.52734375 479
161.0961 34480.89453125 400
163.0754 18065.36328125 209
165.091 14522.787109375 168
167.0855 3069.97509765625 34
169.1012 12223.6845703125 141
171.0804 5779.0234375 66
172.0883 10036.763671875 115
173.0961 34298.1171875 398
174.0675 10196.2919921875 117
175.0754 71893.34375 836
175.1118 40321.19921875 468
176.938 14020.7900390625 162
177.091 34944.3515625 406
185.0961 36525.65625 424
186.9225 3177.90283203125 36
187.0754 10341.048828125 119
187.1118 23850.009765625 276
188.0832 12136.17578125 140
189.091 46386.75 539
191.1067 5876.47705078125 67
194.9486 5003.63671875 57
195.0804 4064.1083984375 46
197.0961 11879.576171875 137
198.0675 12298.3564453125 142
201.091 35915.12109375 417
203.0703 4430.38671875 50
203.1067 85812.8046875 999
203.1237 4639.56787109375 53
204.9328 32791.10546875 381
205.0859 9329.3525390625 107
213.091 26909.16015625 312
214.9178 5677.458984375 65
215.1067 11659.7607421875 134
219.1016 20835.4375 241
222.9428 24265.759765625 281
231.1016 56901.4140625 662
232.9276 65637.7890625 763
233.1172 10133.4111328125 117
249.1121 27471.12109375 319
250.9379 65909.71875 767
251.1278 5611.822265625 64
261.1121 12673.2998046875 146
267.1227 3835.040771484375 43
279.1227 7920.89697265625 91
297.1333 2996.94140625 33
//
