ACCESSION: MSBNK-HBM4EU-HB003315
RECORD_TITLE: Kojic acid; 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 96

CH$NAME: Kojic acid
CH$NAME: 5-hydroxy-2-(hydroxymethyl)pyran-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆O₄
CH$EXACT_MASS: 142.0266
CH$SMILES: C1=C(OC=C(C1=O)O)CO
CH$IUPAC: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
CH$LINK: CAS 501-30-4
CH$LINK: CHEBI 43572
CH$LINK: KEGG C14516
CH$LINK: PUBCHEM CID:3840
CH$LINK: INCHIKEY BEJNERDRQOWKJM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3708
CH$LINK: COMPTOX DTXSID2040236

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 1.407 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$FOCUSED_ION: BASE_PEAK 145.0143
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39925.59765625
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$SPLASH: splash10-0006-0900000000-9f25af88b13cfdea4b68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0195 C6H5O4- 1 141.0193 1.19
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
141.0195 9016.9 999
//