ACCESSION: MSBNK-HBM4EU-HB004027
RECORD_TITLE: Deoxynivalenol; 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 1200
CH$NAME: Deoxynivalenol
CH$NAME: Vomitoxin
CH$NAME: 3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20O6
CH$EXACT_MASS: 296.1260
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
CH$LINK: CAS
51481-10-8
CH$LINK: PUBCHEM
CID:430147
CH$LINK: INCHIKEY
LINOMUASTDIRTM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
380420
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 5.939 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$FOCUSED_ION: BASE_PEAK 297.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2931854.051514
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: splash10-0ug0-0960000000-d5987f9da514814d1085
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0701 C8H9+ 1 105.0699 2.53
109.0643 C7H9O+ 1 109.0648 -4.15
121.0645 C8H9O+ 1 121.0648 -2.36
125.0595 C7H9O2+ 1 125.0597 -1.67
137.0594 C8H9O2+ 1 137.0597 -2.38
143.085 C11H11+ 1 143.0855 -3.89
157.1006 C12H13+ 1 157.1012 -3.69
159.1167 C12H15+ 1 159.1168 -0.81
161.0594 C10H9O2+ 1 161.0597 -1.74
161.0958 C11H13O+ 1 161.0961 -1.7
163.0749 C10H11O2+ 1 163.0754 -2.95
173.0957 C12H13O+ 1 173.0961 -2.35
175.075 C11H11O2+ 1 175.0754 -2.23
175.1124 C12H15O+ 1 175.1117 3.48
177.0906 C11H13O2+ 1 177.091 -2.48
185.0952 C13H13O+ 1 185.0961 -4.66
187.1112 C13H15O+ 1 187.1117 -2.94
189.0905 C12H13O2+ 1 189.091 -2.57
201.0912 C13H13O2+ 1 201.091 0.86
203.0705 C12H11O3+ 1 203.0703 1.03
203.106 C13H15O2+ 1 203.1067 -3.22
213.0914 C14H13O2+ 1 213.091 1.79
215.1062 C14H15O2+ 1 215.1067 -2.22
219.1011 C13H15O3+ 1 219.1016 -1.97
231.1008 C14H15O3+ 1 231.1016 -3.52
249.1122 C14H17O4+ 1 249.1121 0.42
261.1127 C15H17O4+ 1 261.1121 2.06
279.1231 C15H19O5+ 1 279.1227 1.33
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
105.0701 2521.6 80
109.0643 2620 83
121.0645 3335.5 106
125.0595 11538.2 368
137.0594 7274.5 232
143.085 2450.4 78
157.1006 7973.8 254
159.1167 3129.9 99
161.0594 7925 253
161.0958 8350.3 266
163.0749 4678.3 149
173.0957 9266 296
175.075 16481.3 526
175.1124 6452.7 206
177.0906 10329 329
185.0952 7112.9 227
187.1112 10049.8 321
189.0905 14040 448
201.0912 9122.9 291
203.0705 1915.8 61
203.106 31271.3 999
213.0914 6592 210
215.1062 3483.3 111
219.1011 7925.9 253
231.1008 19883.7 635
249.1122 12121.5 387
261.1127 5569.9 177
279.1231 2111.1 67
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