ACCESSION: MSBNK-HBM4EU-HB004032
RECORD_TITLE: 3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-0019-0294000000-c56cae1a9e2c8c79c5f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0698 C6H9+ 1 81.0699 -0.9
97.0643 C6H9O+ 1 97.0648 -4.81
107.0491 C7H7O+ 1 107.0491 -0.09
109.0647 C7H9O+ 1 109.0648 -0.66
123.044 C7H7O2+ 1 123.0441 -0.17
125.0596 C7H9O2+ 1 125.0597 -0.94
135.0441 C8H7O2+ 1 135.0441 0.06
137.0595 C8H9O2+ 1 137.0597 -1.27
153.0544 C8H9O3+ 1 153.0546 -1.49
157.1006 C12H13+ 1 157.1012 -3.89
159.0799 C11H11O+ 1 159.0804 -3.44
159.1165 C12H15+ 1 159.1168 -1.87
161.0598 C10H9O2+ 1 161.0597 0.54
161.0967 C11H13O+ 1 161.0961 3.8
163.0749 C10H11O2+ 1 163.0754 -2.77
171.0808 C12H11O+ 1 171.0804 2.15
173.0964 C12H13O+ 1 173.0961 1.88
175.0753 C11H11O2+ 1 175.0754 -0.57
175.112 C12H15O+ 1 175.1117 1.74
177.0907 C11H13O2+ 1 177.091 -1.71
179.0704 C10H11O3+ 1 179.0703 0.96
183.0798 C13H11O+ 1 183.0804 -3.41
185.096 C13H13O+ 1 185.0961 -0.7
187.1115 C13H15O+ 1 187.1117 -1.31
189.0908 C12H13O2+ 1 189.091 -0.88
191.106 C12H15O2+ 1 191.1067 -3.62
193.0861 C11H13O3+ 1 193.0859 0.75
197.0958 C14H13O+ 1 197.0961 -1.54
201.0908 C13H13O2+ 1 201.091 -1.04
203.1063 C13H15O2+ 1 203.1067 -1.72
205.0857 C12H13O3+ 1 205.0859 -1.09
213.0909 C14H13O2+ 1 213.091 -0.36
215.1065 C14H15O2+ 1 215.1067 -0.51
217.0863 C13H13O3+ 1 217.0859 1.83
219.1012 C13H15O3+ 1 219.1016 -1.76
221.1173 C13H17O3+ 1 221.1172 0.25
223.0961 C12H15O4+ 1 223.0965 -1.7
225.0906 C15H13O2+ 1 225.091 -1.98
231.1013 C14H15O3+ 1 231.1016 -1.35
233.1171 C14H17O3+ 1 233.1172 -0.69
243.101 C15H15O3+ 1 243.1016 -2.21
249.1116 C14H17O4+ 1 249.1121 -2.03
261.1118 C15H17O4+ 1 261.1121 -1.21
279.1222 C15H19O5+ 1 279.1227 -1.62
293.1373 C16H21O5+ 1 293.1384 -3.47
297.1329 C15H21O6+ 1 297.1333 -1.38
321.1328 C17H21O6+ 1 321.1333 -1.54
339.1435 C17H23O7+ 1 339.1438 -1.11
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
81.0698 2872.8 4
97.0643 2091.8 3
107.0491 4673.5 7
109.0647 16411.6 27
123.044 3706 6
125.0596 30536.1 51
135.0441 3300.3 5
137.0595 47682.8 79
153.0544 18238 30
157.1006 2289.5 3
159.0799 5986.9 10
159.1165 4411.3 7
161.0598 3588.5 6
161.0967 2701.9 4
163.0749 13070.1 21
171.0808 2398.4 4
173.0964 9142.2 15
175.0753 31570.3 52
175.112 2908.7 4
177.0907 5921.5 9
179.0704 10251.6 17
183.0798 2441.1 4
185.096 11280.2 18
187.1115 21128.6 35
189.0908 59189.9 99
191.106 1950.3 3
193.0861 8480.7 14
197.0958 14902 24
201.0908 54484.7 91
203.1063 104171.7 174
205.0857 10754 18
213.0909 140331.3 235
215.1065 82453.4 138
217.0863 4574.1 7
219.1012 31120 52
221.1173 5830.1 9
223.0961 19631.8 32
225.0906 12839.9 21
231.1013 377668.5 632
233.1171 24363.8 40
243.101 78236.9 131
249.1116 41346.3 69
261.1118 116858 195
279.1222 227481.3 381
293.1373 8911.6 14
297.1329 89667.3 150
321.1328 97263.5 162
339.1435 596407.8 999
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