ACCESSION: MSBNK-AAFC-AC000119
RECORD_TITLE: 3,15-Diacetyldeoxynivalenol; 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$NAME: 3,15-Diacetyldeoxynivalenol
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.2
AC$CHROMATOGRAPHY: NAPS_RTI 963
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 137.0592
MS$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$SPLASH: splash10-0550-1900000000-a0ba13becedd6d70c4d5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
79.0546 C6H7+ 4.6
81.0702 C6H9+ 3.85
83.0495 C5H7O1+ 4.26
91.0544 C7H7+ 1.8
93.0701 C7H9+ 2.28
95.0493 C6H7O1+ 1.62
97.0649 C6H9O1+ 1.05
105.0699 C8H9+ 0.11
107.0491 C7H7O1+ -0.43
107.0854 C8H11+ -1.31
109.0647 C7H9O1+ -0.9
111.044 C6H7O2+ -0.5
113.0595 C6H9O2+ -1.84
115.054 C9H7+ -2.05
117.0697 C9H9+ -1.61
119.0489 C8H7O1+ -2.07
119.0853 C9H11+ -2.02
121.0645 C8H9O1+ -2.46
123.0438 C7H7O2+ -2.08
124.0514 C7H8O2+ -3.89
125.0593 C7H9O2+ -3.26
128.0616 C10H8+ -3.61
129.0694 C10H9+ -3.78
130.0772 C10H10+ -3.95
131.085 C10H11+ -4.12
133.0643 C9H9O1+ -3.74
133.1008 C10H13+ -2.95
135.0436 C8H7O2+ -3.38
135.08 C9H11O1+ -3.33
136.0513 C8H8O2+ -4.28
137.0592 C8H9O2+ -3.71
141.0692 C11H9+ -4.88
142.0771 C11H10+ -4.32
143.0849 C11H11+ -4.47
144.0928 C11H12+ -3.93
145.0643 C10H9O1+ -3.43
145.1006 C11H13+ -4.08
147.0798 C10H11O1+ -4.42
149.0591 C9H9O2+ -4.08
149.0956 C10H13O1+ -3.37
151.0385 C8H7O3+ -3.09
152.0614 C12H8+ -4.35
153.054 C8H9O3+ -4.04
153.069 C12H9+ -5.8
154.077 C12H10+ -4.63
155.0847 C12H11+ -5.42
157.0645 C11H9O1+ -1.9
157.1005 C12H13+ -4.4
158.0719 C11H10O1+ -4.58
159.0798 C11H11O1+ -4.09
159.116 C12H15+ -5.3
161.059 C10H9O2+ -4.4
161.0953 C11H13O1+ -4.98
162.067 C10H10O2+ -3.29
163.0746 C10H11O2+ -4.66
165.0691 C13H9+ -4.77
167.0846 C13H11+ -5.63
169.1004 C13H13+ -4.68
170.0716 C12H10O1+ -6.02
171.0797 C12H11O1+ -4.38
172.0875 C12H12O1+ -4.51
173.0953 C12H13O1+ -4.63
174.0668 C11H10O2+ -4.22
175.0746 C11H11O2+ -4.34
175.1105 C12H15O1+ -7.16
177.0904 C11H13O2+ -3.46
179.085 C14H11+ -3.02
182.0719 C13H10O1+ -3.98
185.0954 C13H13O1+ -3.79
187.0744 C12H11O2+ -5.13
187.1108 C13H15O1+ -5.1
188.0823 C12H12O2+ -4.71
189.0902 C12H13O2+ -4.29
195.0795 C14H11O1+ -4.87
197.0953 C14H13O1+ -4.07
198.0668 C13H10O2+ -3.71
200.0824 C13H12O2+ -3.93
201.0902 C13H13O2+ -4.04
203.1059 C13H15O2+ -3.76
213.0901 C14H13O2+ -4.28
215.1059 C14H15O2+ -3.55
219.1009 C13H15O3+ -3.08
225.0899 C15H13O2+ -4.94
231.1006 C14H15O3+ -4.21
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
67.0542 94986.5546875 62
69.0335 178006.703125 117
79.0542 648721.375 431
81.0699 544635.75 362
83.0491 68563.0078125 44
91.0542 235056.484375 155
93.0699 128809.625 84
95.0491 293233.53125 194
97.0648 324537.0 215
105.0699 358632.9375 238
107.0491 415040.78125 275
107.0855 79495.6484375 52
109.0648 542759.625 361
111.0441 50953.73828125 32
113.0597 221417.890625 146
115.0542 77695.71875 50
117.0699 161763.890625 106
119.0491 56841.921875 36
119.0855 155774.046875 102
121.0648 216609.8125 143
123.0441 229704.90625 152
124.0519 90780.8359375 59
125.0597 551604.875 366
128.0621 103726.046875 68
129.0699 267588.875 177
130.0777 54798.65234375 35
131.0855 234463.609375 155
133.0648 212113.828125 140
133.1012 77682.421875 50
135.0441 177319.75 117
135.0804 218877.125 144
136.0519 66518.3671875 43
137.0597 1499225.625 999
141.0699 174552.796875 115
142.0777 333560.9375 221
143.0855 185418.90625 122
144.0934 80063.1953125 52
145.0648 176857.5625 116
145.1012 375634.0625 249
147.0804 123037.3046875 81
149.0597 53244.98046875 34
149.0961 50639.52734375 32
151.039 71245.203125 46
152.0621 71589.0859375 46
153.0546 165207.046875 109
153.0699 52484.4921875 34
154.0777 196892.46875 130
155.0855 133773.953125 88
157.0648 83097.3671875 54
157.1012 450930.3125 299
158.0726 201715.9375 133
159.0804 304725.28125 202
159.1168 185022.671875 122
161.0597 198247.765625 131
161.0961 164824.84375 108
162.0675 70259.171875 45
163.0754 205632.03125 136
165.0699 49658.23828125 32
167.0855 164829.46875 108
169.1012 291003.75 193
170.0726 92521.5234375 60
171.0804 161889.171875 106
172.0883 129734.3046875 85
173.0961 354522.46875 235
174.0675 168818.9375 111
175.0754 553970.75 368
175.1118 142748.734375 94
177.091 101851.5546875 66
179.0855 92531.3125 60
182.0726 150518.96875 99
185.0961 480432.03125 319
187.0754 93117.3828125 61
187.1118 191318.359375 126
188.0832 131360.328125 86
189.091 301476.84375 200
195.0804 116166.1640625 76
197.0961 242699.578125 160
198.0675 340899.09375 226
200.0832 66193.296875 43
201.091 116686.9140625 76
203.1067 433168.125 287
213.091 430849.53125 286
215.1067 187938.6875 124
219.1016 59209.8828125 38
225.091 62679.58984375 40
231.1016 157550.359375 104
//
