ACCESSION: MSBNK-HBM4EU-HB004034
RECORD_TITLE: 3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1300
CH$NAME: 3 Acetyldeoxynivalenol
CH$NAME: Acetyldeoxynivalenol
CH$NAME: [3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-10-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22O7
CH$EXACT_MASS: 338.1366
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3
CH$LINK: CAS
50722-38-8
CH$LINK: CHEBI
175302
CH$LINK: PUBCHEM
CID:104759
CH$LINK: INCHIKEY
ADFIQZBYNGPCGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
94569
CH$LINK: COMPTOX
DTXSID50921817
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.782 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 339.1435
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14418024.08105
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-0gy9-0930000000-a90fc34669ae9789f8be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0539 C6H7+ 1 79.0542 -4.76
81.0696 C6H9+ 1 81.0699 -3.92
93.0696 C7H9+ 1 93.0699 -3.01
95.049 C6H7O+ 1 95.0491 -1.53
97.0643 C6H9O+ 1 97.0648 -4.66
105.0697 C8H9+ 1 105.0699 -1.9
107.0489 C7H7O+ 1 107.0491 -2.3
109.0646 C7H9O+ 1 109.0648 -1.91
111.0446 C6H7O2+ 1 111.0441 4.65
117.0698 C9H9+ 1 117.0699 -0.97
119.0853 C9H11+ 1 119.0855 -2.18
121.0645 C8H9O+ 1 121.0648 -2.36
123.0439 C7H7O2+ 1 123.0441 -1.22
125.0596 C7H9O2+ 1 125.0597 -1.18
129.0694 C10H9+ 1 129.0699 -3.55
131.0854 C10H11+ 1 131.0855 -0.92
133.0646 C9H9O+ 1 133.0648 -1.74
133.1013 C10H13+ 1 133.1012 0.95
135.0437 C8H7O2+ 1 135.0441 -2.65
135.0802 C9H11O+ 1 135.0804 -2.04
137.0595 C8H9O2+ 1 137.0597 -1.82
143.0853 C11H11+ 1 143.0855 -1.33
145.0645 C10H9O+ 1 145.0648 -2.09
145.101 C11H13+ 1 145.1012 -1.41
147.0801 C10H11O+ 1 147.0804 -2.06
147.1169 C11H15+ 1 147.1168 0.17
149.0593 C9H9O2+ 1 149.0597 -2.4
149.0958 C10H13O+ 1 149.0961 -1.95
151.0385 C8H7O3+ 1 151.039 -3.17
151.0751 C9H11O2+ 1 151.0754 -1.61
153.0544 C8H9O3+ 1 153.0546 -1.39
154.077 C12H10+ 1 154.0777 -4.41
155.085 C12H11+ 1 155.0855 -3.18
157.0647 C11H9O+ 1 157.0648 -0.53
157.1007 C12H13+ 1 157.1012 -2.72
159.0802 C11H11O+ 1 159.0804 -1.81
159.1165 C12H15+ 1 159.1168 -2.15
161.0595 C10H9O2+ 1 161.0597 -1.36
161.0957 C11H13O+ 1 161.0961 -2.36
162.0672 C10H10O2+ 1 162.0675 -1.84
163.075 C10H11O2+ 1 163.0754 -2.48
165.0905 C10H13O2+ 1 165.091 -3.12
167.0854 C13H11+ 1 167.0855 -0.85
169.1009 C13H13+ 1 169.1012 -1.75
170.0731 C12H10O+ 1 170.0726 2.6
171.08 C12H11O+ 1 171.0804 -2.67
172.0876 C12H12O+ 1 172.0883 -4.14
173.0958 C12H13O+ 1 173.0961 -1.56
174.0675 C11H10O2+ 1 174.0675 -0.34
175.0749 C11H11O2+ 1 175.0754 -2.57
175.1114 C12H15O+ 1 175.1117 -1.75
177.0905 C11H13O2+ 1 177.091 -2.65
179.0704 C10H11O3+ 1 179.0703 0.79
179.0857 C14H11+ 1 179.0855 1.06
182.0722 C13H10O+ 1 182.0726 -2.29
183.0802 C13H11O+ 1 183.0804 -1.08
185.0957 C13H13O+ 1 185.0961 -1.94
187.0746 C12H11O2+ 1 187.0754 -3.79
187.1114 C13H15O+ 1 187.1117 -1.63
188.0829 C12H12O2+ 1 188.0832 -1.48
189.0907 C12H13O2+ 1 189.091 -1.53
191.0697 C11H11O3+ 1 191.0703 -3.1
191.1067 C12H15O2+ 1 191.1067 0.21
193.0851 C11H13O3+ 1 193.0859 -4.47
195.0799 C14H11O+ 1 195.0804 -2.8
197.0957 C14H13O+ 1 197.0961 -1.93
198.0672 C13H10O2+ 1 198.0675 -1.49
201.0907 C13H13O2+ 1 201.091 -1.57
203.1062 C13H15O2+ 1 203.1067 -2.47
205.0854 C12H13O3+ 1 205.0859 -2.57
205.1225 C13H17O2+ 1 205.1223 0.73
207.102 C12H15O3+ 1 207.1016 2.15
213.0907 C14H13O2+ 1 213.091 -1.65
215.1065 C14H15O2+ 1 215.1067 -0.87
216.0776 C13H12O3+ 1 216.0781 -2.39
217.0852 C13H13O3+ 1 217.0859 -3.23
219.101 C13H15O3+ 1 219.1016 -2.39
223.0956 C12H15O4+ 1 223.0965 -4.03
225.0905 C15H13O2+ 1 225.091 -2.39
231.1013 C14H15O3+ 1 231.1016 -1.35
233.1161 C14H17O3+ 1 233.1172 -4.75
243.101 C15H15O3+ 1 243.1016 -2.33
249.1117 C14H17O4+ 1 249.1121 -1.72
261.1118 C15H17O4+ 1 261.1121 -1.09
279.1222 C15H19O5+ 1 279.1227 -1.73
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
79.0539 8776.3 70
81.0696 8558.8 68
93.0696 4472.4 35
95.049 4270.1 34
97.0643 7448.9 59
105.0697 6480 51
107.0489 14943.4 119
109.0646 35823.2 287
111.0446 3949.7 31
117.0698 7976.6 63
119.0853 6017.2 48
121.0645 16684.2 133
123.0439 21739.5 174
125.0596 52602.9 421
129.0694 9729.7 77
131.0854 14158.4 113
133.0646 14114 113
133.1013 3503.4 28
135.0437 7915.3 63
135.0802 15089.9 120
137.0595 99768.2 799
143.0853 13850.6 110
145.0645 13501.9 108
145.101 22018.6 176
147.0801 27885.5 223
147.1169 3752.1 30
149.0593 11397.2 91
149.0958 11276.6 90
151.0385 9876.9 79
151.0751 8226 65
153.0544 19890.1 159
154.077 6129.4 49
155.085 10167.9 81
157.0647 6723.4 53
157.1007 53331.3 427
159.0802 35944.5 288
159.1165 23022.4 184
161.0595 35741.6 286
161.0957 25515.6 204
162.0672 6973.5 55
163.075 47202.2 378
165.0905 7906 63
167.0854 15372.1 123
169.1009 26068.8 208
170.0731 7325.9 58
171.08 20994.5 168
172.0876 9488.5 76
173.0958 50656.1 405
174.0675 17073 136
175.0749 121325.4 972
175.1114 31983.9 256
177.0905 26483.3 212
179.0704 3299.6 26
179.0857 4630.7 37
182.0722 7361.7 58
183.0802 9855.1 78
185.0957 78488.1 628
187.0746 12682 101
187.1114 34630.1 277
188.0829 14629 117
189.0907 70450.4 564
191.0697 7746.7 62
191.1067 10247.9 82
193.0851 10635.8 85
195.0799 16470.3 131
197.0957 28792.5 230
198.0672 34484 276
201.0907 61251.3 490
203.1062 123198 987
205.0854 19864.2 159
205.1225 3857.2 30
207.102 2484.8 19
213.0907 124673.6 999
215.1065 37076 297
216.0776 2635.2 21
217.0852 4201.8 33
219.101 34351.9 275
223.0956 5211.8 41
225.0905 7975.2 63
231.1013 91614.9 734
233.1161 6693.3 53
243.101 12610.5 101
249.1117 9307.2 74
261.1118 12142 97
279.1222 36037.2 288
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