ACCESSION: MSBNK-AAFC-AC000114
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 175.0748
MS$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$SPLASH: splash10-004i-3900000000-5707a3b21fa2abb0a031
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
65.0392 C5H5+ 9.47
67.0549 C5H7+ 9.9
69.0341 C4H5O1+ 8.78
71.0498 C4H7O1+ 9.2
77.0392 C6H5+ 8.0
79.0548 C6H7+ 7.13
81.034 C5H5O1+ 6.24
81.0704 C6H9+ 6.32
83.0495 C5H7O1+ 4.26
85.0288 C4H5O2+ 4.66
91.0544 C7H7+ 1.8
93.0702 C7H9+ 3.35
95.0494 C6H7O1+ 2.67
95.0857 C7H11+ 1.68
97.0284 C5H5O2+ -0.04
97.065 C6H9O1+ 2.08
103.0392 C4H7O3+ 2.27
103.0549 C8H7+ 6.44
105.0699 C8H9+ 0.11
107.0491 C7H7O1+ -0.43
107.0858 C8H11+ 2.43
109.0285 C6H5O2+ 0.88
109.0649 C7H9O1+ 0.94
109.1015 C8H13+ 2.82
111.0442 C6H7O2+ 1.3
113.06 C6H9O2+ 2.58
115.0547 C9H7+ 4.03
117.0698 C9H9+ -0.75
119.0488 C8H7O1+ -2.91
119.0854 C9H11+ -1.18
121.0644 C8H9O1+ -3.29
121.1007 C9H13+ -4.06
123.0439 C7H7O2+ -1.27
123.0804 C8H11O1+ -0.41
124.052 C7H8O2+ 0.95
125.0596 C7H9O2+ -0.86
128.0619 C10H8+ -1.27
129.0696 C10H9+ -2.23
130.0771 C10H10+ -4.72
131.0852 C10H11+ -2.59
133.0643 C9H9O1+ -3.74
133.1007 C10H13+ -3.7
135.0437 C8H7O2+ -2.64
135.08 C9H11O1+ -3.33
137.0592 C8H9O2+ -3.71
141.0691 C11H9+ -5.59
142.0772 C11H10+ -3.62
143.0852 C11H11+ -2.38
144.093 C11H12+ -2.54
145.0643 C10H9O1+ -3.43
145.1007 C11H13+ -3.39
146.0724 C10H10O1+ -1.53
147.08 C10H11O1+ -3.06
147.1168 C11H15+ -0.3
149.0594 C9H9O2+ -2.07
149.0958 C10H13O1+ -2.03
151.039 C8H7O3+ 0.23
153.0692 C12H9+ -4.49
154.077 C12H10+ -4.63
155.0853 C12H11+ -1.55
156.0931 C12H12+ -1.7
157.0644 C11H9O1+ -2.53
157.1008 C12H13+ -2.5
158.0723 C11H10O1+ -2.05
159.0799 C11H11O1+ -3.46
159.1164 C12H15+ -2.79
160.0879 C11H12O1+ -2.35
161.0593 C10H9O2+ -2.53
161.0952 C11H13O1+ -5.6
162.0673 C10H10O2+ -1.44
163.0747 C10H11O2+ -4.05
167.085 C13H11+ -3.23
169.1007 C13H13+ -2.91
170.072 C12H10O1+ -3.67
171.0799 C12H11O1+ -3.21
172.0876 C12H12O1+ -3.93
173.0589 C11H9O2+ -4.67
173.0953 C12H13O1+ -4.63
174.0665 C11H10O2+ -5.94
175.0748 C11H11O2+ -3.2
175.1111 C12H15O1+ -3.73
177.0903 C11H13O2+ -4.02
181.0644 C13H9O1+ -2.2
182.0717 C13H10O1+ -5.07
185.0959 C13H13O1+ -1.09
187.0744 C12H11O2+ -5.13
187.1123 C13H15O1+ 2.92
188.0824 C12H12O2+ -4.18
189.0901 C12H13O2+ -4.82
198.0667 C13H10O2+ -4.21
201.0904 C13H13O2+ -3.04
203.0704 C12H11O3+ 0.64
203.1057 C13H15O2+ -4.75
213.0907 C14H13O2+ -1.46
231.1012 C14H15O3+ -1.62
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
55.0186 14357.4365234375 190
55.0549 11364.4716796875 150
57.0342 5241.548828125 68
65.0386 3729.0556640625 48
67.0542 28890.994140625 383
69.0335 41049.04296875 545
69.0706 2940.10791015625 38
71.0491 4798.919921875 62
75.8226 2418.90478515625 31
77.0386 2472.09716796875 31
79.0542 60779.8125 807
81.0335 3236.693359375 42
81.0699 32742.322265625 434
83.0491 16135.0458984375 213
84.9601 63173.57421875 839
85.0284 14789.654296875 195
91.0542 48909.30078125 649
93.0699 29105.458984375 386
95.0491 41924.47265625 556
95.0855 2836.140380859375 36
97.0284 3173.412841796875 41
97.0648 40049.11328125 531
102.9704 18519.376953125 245
103.039 11823.3271484375 156
103.0542 2963.396728515625 38
105.045 3509.188232421875 45
105.0699 50392.07421875 669
107.0491 25667.052734375 340
107.0855 14300.6748046875 189
109.0284 3268.812255859375 42
109.0648 38076.9140625 505
109.1012 2508.84912109375 32
111.0441 5642.57763671875 74
113.0597 3255.41748046875 42
115.0542 10478.271484375 138
117.0699 20853.265625 276
119.0491 4033.01171875 52
119.0855 23595.61328125 312
120.9812 3181.804931640625 41
121.0648 52525.3671875 697
121.1012 4434.9501953125 58
123.0441 20532.421875 272
123.0804 5761.97509765625 75
124.0519 2745.683349609375 35
125.0597 40026.01953125 531
128.0621 20955.919921875 277
129.0699 32106.041015625 426
130.0777 3098.933349609375 40
131.0855 31542.384765625 418
133.0648 20796.052734375 275
133.1012 15603.5390625 206
135.0441 5207.76025390625 68
135.0804 23430.94921875 310
137.0597 43228.1953125 574
141.0699 17101.447265625 226
142.0777 32443.224609375 430
143.0855 19918.123046875 264
144.0934 3655.91552734375 47
145.0648 23680.845703125 314
145.1012 31850.689453125 422
146.0726 10975.16796875 145
147.0804 26729.390625 354
147.1168 3551.9990234375 46
149.0597 5422.45751953125 71
149.0961 15913.8427734375 210
151.039 5507.88818359375 72
153.0699 4348.8818359375 56
154.0777 11228.1982421875 148
155.0855 10365.6708984375 136
156.0934 3863.8662109375 50
157.0648 10645.9541015625 140
157.1012 31209.603515625 414
158.0726 19896.779296875 263
158.9275 19771.025390625 262
159.0804 41365.10546875 549
159.1168 4615.49462890625 60
160.0883 11363.736328125 150
161.0597 42139.65234375 559
161.0961 30126.310546875 399
162.0675 11338.2802734375 149
163.0754 11383.9853515625 150
167.0855 4863.29150390625 63
169.1012 5448.23779296875 71
170.0726 3489.041015625 45
171.0804 5152.2255859375 67
172.0883 13807.0859375 182
173.0597 4113.93701171875 53
173.0961 27073.767578125 359
174.0675 19037.427734375 252
175.0754 75161.890625 999
175.1118 15881.8955078125 210
176.9377 58996.4453125 783
177.091 12415.5068359375 164
181.0648 3173.784423828125 41
182.0726 4729.642578125 61
185.0961 16492.298828125 218
187.0754 5285.57470703125 69
187.1118 4403.12109375 57
188.0832 11923.1982421875 157
189.091 17500.26171875 231
194.9484 36542.01953125 485
198.0675 5262.3876953125 69
201.091 14209.2626953125 188
203.0703 5157.29052734375 67
203.1067 14684.021484375 194
204.9326 23151.77734375 307
213.091 9839.451171875 129
219.2034 2953.314697265625 38
222.9431 14347.0166015625 189
231.1016 15841.099609375 209
232.9273 5384.43310546875 70
250.9387 5492.98291015625 72
//
