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MassBank Record: MSBNK-HBM4EU-HB003522

Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003522
RECORD_TITLE: Deoxynivalenol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0570-0910000000-7c07cc7a9714899ae241
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0599 C7H9O2+ 1 125.0597 1.77
  137.0593 C8H9O2+ 1 137.0597 -2.76
  159.0811 C11H11O+ 1 159.0804 4.23
  161.0955 C11H13O+ 1 161.0961 -3.88
  173.0953 C12H13O+ 1 173.0961 -4.29
  177.0901 C11H13O2+ 1 177.091 -4.96
  201.112 C10H17O4+ 1 201.1121 -0.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  125.0599 3092.4 503
  137.0593 5005.3 814
  159.0811 6140.1 999
  161.0955 2966.1 482
  173.0953 2846.9 463
  177.0901 3638.9 592
  201.112 3017.8 490
//

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