ACCESSION: MSBNK-AAFC-AC000112
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.3
AC$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$SPLASH: splash10-0ugi-1960000000-fe0aab7aae035ca483c5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
69.0341 C4H5O1+ 8.78
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
83.0495 C5H7O1+ 4.26
85.0289 C4H5O2+ 5.83
91.0547 C7H7+ 5.1
93.0701 C7H9+ 2.28
95.0493 C6H7O1+ 1.62
97.065 C6H9O1+ 2.08
103.0391 C4H7O3+ 1.3
105.0703 C8H9+ 3.92
107.0492 C7H7O1+ 0.5
107.0855 C8H11+ -0.37
109.0649 C7H9O1+ 0.94
111.0442 C6H7O2+ 1.3
113.0599 C6H9O2+ 1.7
119.0855 C9H11+ -0.34
121.0645 C8H9O1+ -2.46
123.0441 C7H7O2+ 0.36
123.0799 C8H11O1+ -4.47
125.0595 C7H9O2+ -1.66
127.0752 C7H11O2+ -1.26
131.0854 C10H11+ -1.07
133.0649 C9H9O1+ 0.77
133.1006 C10H13+ -4.45
135.0801 C9H11O1+ -2.59
137.0594 C8H9O2+ -2.25
142.0773 C11H10+ -2.91
143.0855 C11H11+ -0.28
145.0647 C10H9O1+ -0.68
145.1008 C11H13+ -2.7
147.08 C10H11O1+ -3.06
149.0594 C9H9O2+ -2.07
149.0957 C10H13O1+ -2.7
151.0382 C8H7O3+ -5.07
151.075 C9H11O2+ -2.38
153.0544 C8H9O3+ -1.42
155.0698 C8H11O3+ -3.03
157.101 C12H13+ -1.22
159.0798 C11H11O1+ -4.09
159.1164 C12H15+ -2.79
161.0592 C10H9O2+ -3.15
161.0954 C11H13O1+ -4.36
163.0751 C10H11O2+ -1.59
165.0911 C10H13O2+ 0.53
169.1005 C13H13+ -4.09
173.0955 C12H13O1+ -3.48
175.0748 C11H11O2+ -3.2
175.111 C12H15O1+ -4.31
177.0904 C11H13O2+ -3.46
185.0954 C13H13O1+ -3.79
187.0747 C12H11O2+ -3.53
187.1111 C13H15O1+ -3.5
189.0904 C12H13O2+ -3.24
191.1063 C12H15O2+ -1.9
197.0962 C14H13O1+ 0.5
201.0902 C13H13O2+ -4.04
203.106 C13H15O2+ -3.27
205.0852 C12H13O3+ -3.52
213.0904 C14H13O2+ -2.87
215.1069 C14H15O2+ 1.1
219.101 C13H15O3+ -2.62
231.1009 C14H15O3+ -2.92
231.1228 C11H19O5+ 0.44
233.1168 C14H17O3+ -1.83
249.1116 C14H17O4+ -2.15
251.127 C14H19O4+ -3.14
261.1118 C15H17O4+ -1.29
279.1218 C15H19O5+ -3.22
297.132 C15H21O6+ -4.24
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
69.0335 31778.005859375 269
79.0542 20370.388671875 172
81.0699 19878.8828125 168
83.0491 13005.751953125 109
84.9601 4602.2412109375 38
85.0284 10304.6220703125 86
91.0542 5177.11962890625 43
93.0699 13787.6904296875 116
95.0491 22102.82421875 187
97.0648 29117.05859375 246
103.039 12193.2275390625 102
105.0699 17207.84375 145
107.0491 14695.01953125 124
107.0855 5404.845703125 44
109.0648 24835.4609375 210
111.0441 6089.3291015625 50
113.0597 4168.03759765625 34
119.0855 5585.67041015625 46
121.0648 27780.1875 235
123.0441 11973.9326171875 100
123.0804 8662.5830078125 72
125.0597 63499.38671875 539
127.0754 4955.837890625 41
131.0855 11189.4560546875 94
133.0648 13816.451171875 116
133.1012 8592.248046875 72
135.0804 10626.2587890625 89
137.0597 46025.32421875 390
142.0777 4242.19921875 35
143.0855 11505.7158203125 96
145.0648 5591.13232421875 46
145.1012 23263.5859375 196
147.0804 12072.8896484375 101
149.0597 10810.310546875 90
149.0961 12968.0205078125 109
151.039 4885.09326171875 40
151.0754 5046.13623046875 41
153.0546 5977.546875 49
155.0703 4235.875 35
157.1012 26796.6328125 226
159.0804 36037.45703125 305
159.1168 21217.830078125 179
161.0597 26726.064453125 226
161.0961 29788.716796875 252
163.0754 14525.0478515625 122
165.091 12279.044921875 103
169.1012 12192.7509765625 102
173.0961 38904.13671875 330
175.0754 52969.36328125 449
175.1118 32172.158203125 272
176.938 5111.1494140625 42
177.091 31661.763671875 268
185.0961 29294.65625 248
187.0754 9580.732421875 80
187.1118 29048.236328125 246
189.091 55506.5234375 471
191.1067 14847.001953125 125
197.0961 9327.9580078125 78
201.091 35048.50390625 297
203.1067 117532.703125 999
204.9326 19364.306640625 163
205.0859 5863.37255859375 48
213.091 30837.765625 261
214.9171 10854.6513671875 91
215.1067 17878.724609375 151
219.1016 29487.404296875 249
222.9434 17223.884765625 145
231.1016 77548.4453125 658
231.1227 4046.075439453125 33
232.9272 78064.6171875 663
233.1172 12649.1337890625 106
249.1121 58158.73828125 493
250.9379 94337.03125 801
251.1278 26685.291015625 226
261.1121 21728.9921875 183
279.1227 11554.2958984375 97
297.1333 4983.11767578125 41
//
