ACCESSION: MSBNK-HBM4EU-HB003523
RECORD_TITLE: 3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 15%; 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 13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 10.741 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$FOCUSED_ION: BASE_PEAK 339.1436
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15478757.75732
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: splash10-0gx0-0490000000-9dc3cef08affbbf44cdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0695 C6H9+ 1 81.0699 -4.62
97.0647 C6H9O+ 1 97.0648 -0.73
107.0491 C7H7O+ 1 107.0491 -0.1
109.0646 C7H9O+ 1 109.0648 -2.13
123.0438 C7H7O2+ 1 123.0441 -1.72
125.0595 C7H9O2+ 1 125.0597 -1.52
131.0855 C10H11+ 1 131.0855 -0.23
133.0649 C9H9O+ 1 133.0648 0.8
135.0438 C8H7O2+ 1 135.0441 -1.59
135.0799 C9H11O+ 1 135.0804 -4.14
136.0513 C8H8O2+ 1 136.0519 -4.6
137.0595 C8H9O2+ 1 137.0597 -1.31
143.0857 C11H11+ 1 143.0855 1.06
145.0654 C10H9O+ 1 145.0648 3.97
145.1005 C11H13+ 1 145.1012 -4.61
147.0802 C10H11O+ 1 147.0804 -1.55
149.0602 C9H9O2+ 1 149.0597 3.25
149.0958 C10H13O+ 1 149.0961 -1.92
151.039 C8H7O3+ 1 151.039 0.23
151.0748 C9H11O2+ 1 151.0754 -3.76
153.0545 C8H9O3+ 1 153.0546 -0.57
157.1009 C12H13+ 1 157.1012 -1.6
159.0802 C11H11O+ 1 159.0804 -1.62
159.1168 C12H15+ 1 159.1168 -0.14
161.0594 C10H9O2+ 1 161.0597 -1.94
161.096 C11H13O+ 1 161.0961 -0.66
163.0751 C10H11O2+ 1 163.0754 -1.3
165.0908 C10H13O2+ 1 165.091 -0.99
167.0862 C13H11+ 1 167.0855 3.84
169.1012 C13H13+ 1 169.1012 0.36
171.0803 C12H11O+ 1 171.0804 -0.94
173.0959 C12H13O+ 1 173.0961 -1.39
175.0752 C11H11O2+ 1 175.0754 -1.08
175.1117 C12H15O+ 1 175.1117 -0.34
177.0908 C11H13O2+ 1 177.091 -1.08
179.07 C10H11O3+ 1 179.0703 -1.73
179.0856 C14H11+ 1 179.0855 0.42
183.0804 C13H11O+ 1 183.0804 -0.25
185.0957 C13H13O+ 1 185.0961 -1.88
187.0745 C12H11O2+ 1 187.0754 -4.48
187.1115 C13H15O+ 1 187.1117 -1.18
189.0908 C12H13O2+ 1 189.091 -1.09
191.1067 C12H15O2+ 1 191.1067 0.47
193.0854 C11H13O3+ 1 193.0859 -2.85
195.0813 C14H11O+ 1 195.0804 4.48
197.0959 C14H13O+ 1 197.0961 -1.04
201.0909 C13H13O2+ 1 201.091 -0.68
203.1063 C13H15O2+ 1 203.1067 -1.75
205.0857 C12H13O3+ 1 205.0859 -1.1
213.0908 C14H13O2+ 1 213.091 -0.95
215.1064 C14H15O2+ 1 215.1067 -1.34
219.1012 C13H15O3+ 1 219.1016 -1.89
223.0965 C12H15O4+ 1 223.0965 0.05
225.0906 C15H13O2+ 1 225.091 -1.66
231.1013 C14H15O3+ 1 231.1016 -1.3
233.117 C14H17O3+ 1 233.1172 -0.82
243.1012 C15H15O3+ 1 243.1016 -1.36
249.112 C14H17O4+ 1 249.1121 -0.63
251.1267 C14H19O4+ 1 251.1278 -4.25
261.1118 C15H17O4+ 1 261.1121 -1.33
279.1222 C15H19O5+ 1 279.1227 -1.81
291.1226 C16H19O5+ 1 291.1227 -0.25
293.1372 C16H21O5+ 1 293.1384 -4.05
297.1332 C15H21O6+ 1 297.1333 -0.07
321.133 C17H21O6+ 1 321.1333 -0.96
339.1439 C17H23O7+ 1 339.1438 0.09
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
81.0695 5598.7 17
97.0647 3696.4 11
107.0491 7865.3 24
109.0646 25917.1 79
123.0438 6698.2 20
125.0595 43986.5 134
131.0855 2757.7 8
133.0649 5420.5 16
135.0438 5626.8 17
135.0799 5957.8 18
136.0513 3755.3 11
137.0595 71292.2 217
143.0857 2873.3 8
145.0654 2768.4 8
145.1005 5796.4 17
147.0802 8719.8 26
149.0602 4837.5 14
149.0958 4411.5 13
151.039 3778.6 11
151.0748 3309.8 10
153.0545 25475.9 77
157.1009 9491.8 28
159.0802 13477.5 41
159.1168 11742.5 35
161.0594 12036.6 36
161.096 6382.4 19
163.0751 31388.8 95
165.0908 3597.2 10
167.0862 2977 9
169.1012 11841.3 36
171.0803 6656.9 20
173.0959 32832.2 100
175.0752 55274 168
175.1117 11976.7 36
177.0908 13331.9 40
179.07 9665.4 29
179.0856 2635.6 8
183.0804 2821.9 8
185.0957 30122.6 91
187.0745 6944.8 21
187.1115 40243.7 122
189.0908 81082.3 247
191.1067 6518.1 19
193.0854 18037.7 55
195.0813 3431.9 10
197.0959 23620.4 72
201.0909 71940.3 219
203.1063 196083.3 598
205.0857 21625 65
213.0908 187098.7 570
215.1064 99684.4 304
219.1012 39050.4 119
223.0965 25781.1 78
225.0906 18527.5 56
231.1013 327380.5 999
233.117 22117.5 67
243.1012 71700 218
249.112 35404.5 108
251.1267 3967.2 12
261.1118 66485.1 202
279.1222 154038.5 470
291.1226 11904.3 36
293.1372 5912.8 18
297.1332 54688.1 166
321.133 41609.4 126
339.1439 65208.5 198
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