ACCESSION: MSBNK-HBM4EU-HB004028
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-01t9-0930000000-8307f6c02abf686cfd91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.1196 C2H16O+ 1 56.1196 0.37
105.0699 C8H9+ 1 105.0699 0.64
109.0645 C7H9O+ 1 109.0648 -2.75
121.0646 C8H9O+ 1 121.0648 -1.73
125.0592 C7H9O2+ 1 125.0597 -4.05
137.0592 C8H9O2+ 1 137.0597 -3.38
143.0854 C11H11+ 1 143.0855 -1.22
157.1008 C12H13+ 1 157.1012 -2.33
159.1162 C12H15+ 1 159.1168 -4.07
161.0589 C10H9O2+ 1 161.0597 -4.86
161.0962 C11H13O+ 1 161.0961 0.48
163.0746 C10H11O2+ 1 163.0754 -4.36
173.0954 C12H13O+ 1 173.0961 -3.76
175.075 C11H11O2+ 1 175.0754 -2.23
175.1113 C12H15O+ 1 175.1117 -2.45
177.091 C11H13O2+ 1 177.091 -0.16
185.0954 C13H13O+ 1 185.0961 -3.67
187.1115 C13H15O+ 1 187.1117 -1.55
189.0906 C12H13O2+ 1 189.091 -2.17
201.0907 C13H13O2+ 1 201.091 -1.49
203.0696 C12H11O3+ 1 203.0703 -3.48
203.1064 C13H15O2+ 1 203.1067 -1.5
213.0914 C14H13O2+ 1 213.091 2.01
219.1022 C13H15O3+ 1 219.1016 2.7
231.1015 C14H15O3+ 1 231.1016 -0.29
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.1196 7041.7 435
105.0699 4997.8 309
109.0645 2784.6 172
121.0646 6428 397
125.0592 9617.7 594
137.0592 7464.6 461
143.0854 2801.4 173
157.1008 5888.3 364
159.1162 4396.8 271
161.0589 10797.6 667
161.0962 7534.5 465
163.0746 4537.1 280
173.0954 8282.1 512
175.075 16154.6 999
175.1113 7168.3 443
177.091 8549.9 528
185.0954 5357.2 331
187.1115 3174.5 196
189.0906 11656.9 720
201.0907 6912.4 427
203.0696 2777.4 171
203.1064 14330.3 886
213.0914 7541.4 466
219.1022 4087.9 252
231.1015 9818.4 607
//