ACCESSION: MSBNK-HBM4EU-HB004026
RECORD_TITLE: Deoxynivalenol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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: splash10-0032-0190000000-e0492a3ebf00322c106f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.1195 C2H16O+ 1 56.1196 -0.85
125.06 C7H9O2+ 1 125.0597 2.11
137.0598 C8H9O2+ 1 137.0597 0.4
175.0753 C11H11O2+ 1 175.0754 -0.57
177.091 C11H13O2+ 1 177.091 0.19
187.1115 C13H15O+ 1 187.1117 -1.06
189.0908 C12H13O2+ 1 189.091 -1.12
201.0911 C13H13O2+ 1 201.091 0.33
203.1063 C13H15O2+ 1 203.1067 -1.95
213.0916 C14H13O2+ 1 213.091 2.72
215.1065 C14H15O2+ 1 215.1067 -0.73
219.1014 C13H15O3+ 1 219.1016 -0.99
231.1013 C14H15O3+ 1 231.1016 -1.35
249.1118 C14H17O4+ 1 249.1121 -1.42
261.1115 C15H17O4+ 1 261.1121 -2.61
279.1224 C15H19O5+ 1 279.1227 -1.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
56.1195 4008.4 66
125.06 3173.3 53
137.0598 4783.3 79
175.0753 7303.5 121
177.091 5014.3 83
187.1115 7026.3 117
189.0908 8424.5 140
201.0911 4147.9 69
203.1063 24545.3 410
213.0916 7326.4 122
215.1065 4124.6 68
219.1014 14772.3 246
231.1013 33443.8 558
249.1118 59806.4 999
261.1115 19183.6 320
279.1224 23915.4 399
//
