ACCESSION: MSBNK-HBM4EU-HB004033
RECORD_TITLE: 3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-0w5i-0980000000-16aebf02c3be7f47323c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -2.15
81.0698 C6H9+ 1 81.0699 -1.47
93.0697 C7H9+ 1 93.0699 -2.11
95.0492 C6H7O+ 1 95.0491 0.96
97.0644 C6H9O+ 1 97.0648 -3.71
105.0694 C8H9+ 1 105.0699 -4.44
107.0491 C7H7O+ 1 107.0491 -0.52
109.0646 C7H9O+ 1 109.0648 -1.49
111.0437 C6H7O2+ 1 111.0441 -3.39
117.0696 C9H9+ 1 117.0699 -2.07
119.0852 C9H11+ 1 119.0855 -2.37
121.0647 C8H9O+ 1 121.0648 -0.72
123.0442 C7H7O2+ 1 123.0441 1.07
125.0596 C7H9O2+ 1 125.0597 -1.12
129.0696 C10H9+ 1 129.0699 -2.13
131.0855 C10H11+ 1 131.0855 0.13
133.0647 C9H9O+ 1 133.0648 -0.71
133.1017 C10H13+ 1 133.1012 3.93
135.044 C8H7O2+ 1 135.0441 -0.28
135.0799 C9H11O+ 1 135.0804 -3.96
137.0595 C8H9O2+ 1 137.0597 -1.38
143.0849 C11H11+ 1 143.0855 -4.21
145.0649 C10H9O+ 1 145.0648 0.54
145.101 C11H13+ 1 145.1012 -1.41
147.0803 C10H11O+ 1 147.0804 -1.23
147.1166 C11H15+ 1 147.1168 -1.7
149.0594 C9H9O2+ 1 149.0597 -1.99
149.0961 C10H13O+ 1 149.0961 0.1
151.0385 C8H7O3+ 1 151.039 -2.87
151.0751 C9H11O2+ 1 151.0754 -1.41
153.0541 C8H9O3+ 1 153.0546 -3.28
154.0783 C12H10+ 1 154.0777 3.71
155.0856 C12H11+ 1 155.0855 0.26
157.0646 C11H9O+ 1 157.0648 -1.02
157.101 C12H13+ 1 157.1012 -1.26
159.0801 C11H11O+ 1 159.0804 -2.2
159.1163 C12H15+ 1 159.1168 -3.11
161.0594 C10H9O2+ 1 161.0597 -2.12
161.0962 C11H13O+ 1 161.0961 0.39
162.0676 C10H10O2+ 1 162.0675 0.61
163.075 C10H11O2+ 1 163.0754 -2.02
165.0906 C10H13O2+ 1 165.091 -2.48
167.0855 C13H11+ 1 167.0855 -0.3
169.1009 C13H13+ 1 169.1012 -1.84
170.0727 C12H10O+ 1 170.0726 0.72
171.0802 C12H11O+ 1 171.0804 -1.42
172.0874 C12H12O+ 1 172.0883 -4.76
173.0959 C12H13O+ 1 173.0961 -1.03
174.0669 C11H10O2+ 1 174.0675 -3.67
175.075 C11H11O2+ 1 175.0754 -2.05
175.1116 C12H15O+ 1 175.1117 -0.79
177.0906 C11H13O2+ 1 177.091 -2.05
179.0697 C10H11O3+ 1 179.0703 -3.13
179.0854 C14H11+ 1 179.0855 -0.55
182.0724 C13H10O+ 1 182.0726 -1.2
183.0802 C13H11O+ 1 183.0804 -1.08
185.0957 C13H13O+ 1 185.0961 -2.1
187.075 C12H11O2+ 1 187.0754 -2
187.1115 C13H15O+ 1 187.1117 -1.31
188.0828 C12H12O2+ 1 188.0832 -2.21
189.0907 C12H13O2+ 1 189.091 -1.44
191.0704 C11H11O3+ 1 191.0703 0.73
191.1066 C12H15O2+ 1 191.1067 -0.43
193.0856 C11H13O3+ 1 193.0859 -1.78
195.0801 C14H11O+ 1 195.0804 -1.63
197.0958 C14H13O+ 1 197.0961 -1.62
198.0675 C13H10O2+ 1 198.0675 -0.26
201.0907 C13H13O2+ 1 201.091 -1.34
203.1063 C13H15O2+ 1 203.1067 -1.87
205.0853 C12H13O3+ 1 205.0859 -2.87
205.1225 C13H17O2+ 1 205.1223 1.1
207.1006 C12H15O3+ 1 207.1016 -4.85
213.0907 C14H13O2+ 1 213.091 -1.22
215.1063 C14H15O2+ 1 215.1067 -1.58
216.0791 C13H12O3+ 1 216.0781 4.74
217.0856 C13H13O3+ 1 217.0859 -1.47
219.1011 C13H15O3+ 1 219.1016 -2.25
221.1182 C13H17O3+ 1 221.1172 4.39
223.0963 C12H15O4+ 1 223.0965 -0.68
225.0903 C15H13O2+ 1 225.091 -3.2
231.1012 C14H15O3+ 1 231.1016 -1.81
233.1171 C14H17O3+ 1 233.1172 -0.63
243.101 C15H15O3+ 1 243.1016 -2.33
249.112 C14H17O4+ 1 249.1121 -0.56
261.1114 C15H17O4+ 1 261.1121 -2.96
279.1222 C15H19O5+ 1 279.1227 -1.84
293.138 C16H21O5+ 1 293.1384 -1.18
297.1326 C15H21O6+ 1 297.1333 -2.1
321.1333 C17H21O6+ 1 321.1333 0.08
339.1449 C17H23O7+ 1 339.1438 3.3
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
79.0541 3821.5 17
81.0698 6802.6 30
93.0697 2870.7 13
95.0492 2507 11
97.0644 4191.6 19
105.0694 2684.2 12
107.0491 14599.7 66
109.0646 32398.4 147
111.0437 1919.8 8
117.0696 3303.4 14
119.0852 2010.6 9
121.0647 9601.6 43
123.0442 16897.1 76
125.0596 57712.5 261
129.0696 3261.7 14
131.0855 7756.9 35
133.0647 11340.2 51
133.1017 2615.2 11
135.044 8484.5 38
135.0799 11795 53
137.0595 94147.7 427
143.0849 6967.7 31
145.0649 10400.4 47
145.101 12976.9 58
147.0803 17189.3 78
147.1166 2317 10
149.0594 9507.2 43
149.0961 7262.4 32
151.0385 9280 42
151.0751 5214.8 23
153.0541 24571.5 111
154.0783 2441.1 11
155.0856 3760.8 17
157.0646 2919.6 13
157.101 32943.3 149
159.0801 28589.1 129
159.1163 24730.4 112
161.0594 26317.1 119
161.0962 20196 91
162.0676 3303.3 14
163.075 52685.7 239
165.0906 9434.8 42
167.0855 6476.8 29
169.1009 21943.3 99
170.0727 3383.3 15
171.0802 14924.8 67
172.0874 2691.6 12
173.0959 57622.9 261
174.0669 6173.6 28
175.075 104681.1 475
175.1116 26245 119
177.0906 26406.7 119
179.0697 8641.4 39
179.0854 3686.9 16
182.0724 2747.1 12
183.0802 6813.7 30
185.0957 75560 342
187.075 13278.7 60
187.1115 52537.2 238
188.0828 5349.5 24
189.0907 82457.4 374
191.0704 6589.9 29
191.1066 7752.7 35
193.0856 17973.1 81
195.0801 12942 58
197.0958 35119.5 159
198.0675 14380.9 65
201.0907 84989.7 385
203.1063 220073.5 999
205.0853 27995.7 127
205.1225 7868.7 35
207.1006 4068.8 18
213.0907 196818 893
215.1063 80006.9 363
216.0791 2074.8 9
217.0856 4155.4 18
219.1011 47765.2 216
221.1182 3695.3 16
223.0963 22127.2 100
225.0903 16351.9 74
231.1012 199424.9 905
233.1171 19231.5 87
243.101 40790.2 185
249.112 22399.5 101
261.1114 33190.6 150
279.1222 100876.3 457
293.138 2642.7 11
297.1326 15367.7 69
321.1333 13661.4 62
339.1449 2491.8 11
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