ACCESSION: MSBNK-AAFC-AC000118
RECORD_TITLE: 3,15-Diacetyldeoxynivalenol; 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$NAME: 3,15-Diacetyldeoxynivalenol
CH$NAME: 3,15-Bis(acetyloxy)-12,13-epoxy-7-hydroxytrichothec-9-en-8-one (3alpha)-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C19H24O8
CH$EXACT_MASS: 380.1471
CH$SMILES: CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1
CH$LINK: INCHIKEY
RANGFOQREJPKIH-QZQWDYNDSA-N
CH$LINK: CAS
99604-10-1
CH$LINK: PUBCHEM
CID:21120844
CH$LINK: COMPTOX
DTXSID30891807
CH$LINK: CHEMSPIDER
492916
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$CHROMATOGRAPHY: RETENTION_TIME 3.2
AC$CHROMATOGRAPHY: NAPS_RTI 963
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 137.0591
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1538
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$SPLASH: splash10-000i-1940000000-d62649813c32c9d6da3e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
69.034 C4H5O1+ 7.33
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
91.0543 C7H7+ 0.7
93.07 C7H9+ 1.2
95.0493 C6H7O1+ 1.62
97.0649 C6H9O1+ 1.05
105.0699 C8H9+ 0.11
107.0491 C7H7O1+ -0.43
109.0647 C7H9O1+ -0.9
113.0596 C6H9O2+ -0.96
117.0696 C9H9+ -2.46
119.0852 C9H11+ -2.86
121.0645 C8H9O1+ -2.46
123.0437 C7H7O2+ -2.89
125.0593 C7H9O2+ -3.26
129.0694 C10H9+ -3.78
131.0851 C10H11+ -3.36
133.0643 C9H9O1+ -3.74
135.0436 C8H7O2+ -3.38
135.0798 C9H11O1+ -4.81
136.0513 C8H8O2+ -4.28
137.0591 C8H9O2+ -4.44
142.0771 C11H10+ -4.32
143.0848 C11H11+ -5.17
145.0641 C10H9O1+ -4.81
145.1005 C11H13+ -4.77
147.0798 C10H11O1+ -4.42
149.0958 C10H13O1+ -2.03
153.054 C8H9O3+ -4.04
154.077 C12H10+ -4.63
155.0848 C12H11+ -4.77
157.1004 C12H13+ -5.04
158.0718 C11H10O1+ -5.21
159.0798 C11H11O1+ -4.09
159.1161 C12H15+ -4.68
161.0589 C10H9O2+ -5.02
161.0953 C11H13O1+ -4.98
163.0746 C10H11O2+ -4.66
167.0849 C13H11+ -3.83
169.1004 C13H13+ -4.68
171.0794 C12H11O1+ -6.14
173.0953 C12H13O1+ -4.63
174.0665 C11H10O2+ -5.94
175.0746 C11H11O2+ -4.34
175.1107 C12H15O1+ -6.02
177.0901 C11H13O2+ -5.15
179.0694 C10H11O3+ -4.86
179.0849 C14H11+ -3.57
182.0721 C13H10O1+ -2.88
185.0953 C13H13O1+ -4.33
187.075 C12H11O2+ -1.92
187.1109 C13H15O1+ -4.56
188.0824 C12H12O2+ -4.18
189.0901 C12H13O2+ -4.82
191.1058 C12H15O2+ -4.52
195.0798 C14H11O1+ -3.33
197.0953 C14H13O1+ -4.07
198.0668 C13H10O2+ -3.71
201.0901 C13H13O2+ -4.54
203.1058 C13H15O2+ -4.25
205.0851 C12H13O3+ -4.01
213.09 C14H13O2+ -4.75
215.1058 C14H15O2+ -4.02
217.085 C13H13O3+ -4.25
219.1007 C13H15O3+ -3.99
225.0899 C15H13O2+ -4.94
231.1006 C14H15O3+ -4.21
233.1159 C14H17O3+ -5.69
243.1004 C15H15O3+ -4.83
261.111 C15H17O4+ -4.35
279.1217 C15H19O5+ -3.58
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
69.0335 136960.890625 63
79.0542 495382.5625 231
81.0699 486072.40625 227
91.0542 108250.25 49
93.0699 114986.2578125 52
95.0491 237568.421875 110
97.0648 362340.0625 169
105.0699 179528.109375 83
107.0491 362545.78125 169
109.0648 780831.125 365
113.0597 319896.53125 149
117.0699 75953.5078125 34
119.0855 77835.2578125 35
121.0648 197391.640625 91
123.0441 252200.65625 117
125.0597 984658.5 461
129.0699 102192.8671875 46
131.0855 144084.765625 66
133.0648 354205.1875 165
135.0441 280891.21875 130
135.0804 138502.859375 64
136.0519 71191.0234375 32
137.0597 2129805.75 999
142.0777 109947.8828125 50
143.0855 133416.703125 61
145.0648 137249.0 63
145.1012 334442.21875 156
147.0804 114465.3203125 52
149.0961 77473.1171875 35
153.0546 384973.5 179
154.0777 86535.890625 39
155.0855 84345.2578125 38
157.1012 371353.84375 173
158.0726 80873.59375 36
159.0804 330098.0 153
159.1168 299694.03125 139
161.0597 170232.0 78
161.0961 170229.046875 78
163.0754 397729.3125 185
167.0855 115447.1015625 53
169.1012 331062.71875 154
171.0804 164336.03125 76
173.0961 740326.5625 346
174.0675 108166.296875 49
175.0754 556165.375 260
175.1118 179346.578125 83
177.091 175075.53125 81
179.0703 110060.3515625 50
179.0855 86999.2421875 39
182.0726 99711.6640625 45
185.0961 722659.25 338
187.0754 113952.5625 52
187.1118 546698.5 255
188.0832 72996.484375 33
189.091 693040.375 324
191.1067 73706.8515625 33
195.0804 150729.0625 69
197.0961 533240.9375 249
198.0675 212010.390625 98
201.091 318306.03125 148
203.1067 1459254.625 684
205.0859 138186.765625 63
213.091 1386149.5 649
215.1067 970449.4375 454
217.0859 143912.421875 66
219.1016 180370.53125 83
225.091 270367.21875 125
231.1016 1269174.0 594
233.1172 99669.7265625 45
243.1016 442682.9375 206
261.1121 212149.25 98
279.1227 155320.375 71
//
