ACCESSION: MSBNK-HBM4EU-HB003520
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 15%; 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 12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 5.905 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$FOCUSED_ION: BASE_PEAK 297.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2430230.662842
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: splash10-0f7k-0190000000-af7c24e1f3f87be7b2ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0597 C7H9O2+ 1 125.0597 -0.24
137.0596 C8H9O2+ 1 137.0597 -0.64
159.0801 C11H11O+ 1 159.0804 -1.91
161.0954 C11H13O+ 1 161.0961 -4.17
173.0953 C12H13O+ 1 173.0961 -4.47
177.0904 C11H13O2+ 1 177.091 -3.49
201.1119 C10H17O4+ 1 201.1121 -1.04
203.1061 C13H15O2+ 1 203.1067 -2.5
219.1011 C13H15O3+ 1 219.1016 -2.37
231.1008 C14H15O3+ 1 231.1016 -3.15
249.1116 C14H17O4+ 1 249.1121 -1.97
251.1267 C14H19O4+ 1 251.1278 -4.49
261.1128 C15H17O4+ 1 261.1121 2.53
279.1222 C15H19O5+ 1 279.1227 -1.7
297.1321 C15H21O6+ 1 297.1333 -3.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
125.0597 5192.7 206
137.0596 3067.5 122
159.0801 2757.7 109
161.0954 2331 92
173.0953 3370.8 134
177.0904 4861.5 193
201.1119 2860.4 113
203.1061 17127.7 681
219.1011 10739.3 427
231.1008 21409 851
249.1116 25118 999
251.1267 6018.9 239
261.1128 7414.6 294
279.1222 7562.2 300
297.1321 11541.4 459
//
