ACCESSION: MSBNK-AAFC-AC000694
RECORD_TITLE: Kojic Acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Kojic Acid
CH$NAME: 5-hydroxy-2-(hydroxymethyl)pyran-4-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$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: INCHIKEY BEJNERDRQOWKJM-UHFFFAOYSA-N
CH$LINK: CAS 501-30-4
CH$LINK: PUBCHEM CID:3840
CH$LINK: CHEMSPIDER 3708
CH$LINK: KNAPSACK C00041026
CH$LINK: COMPTOX DTXSID2040236

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$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: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 1.55
AC$CHROMATOGRAPHY: NAPS_RTI 468
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 143.0335
MS$FOCUSED_ION: PRECURSOR_M/Z 143.0333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0006-7900000000-ad707f3e0c0fc2d1ea43
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0341 C4H5O1+ 8.78
  83.0132 C4H3O2+ 5.4
  97.0286 C5H5O2+ 2.02
  113.0233 C5H5O3+ -0.12
  143.0335 C6H7O4+ -2.63
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  69.0335 38856244.0 407
  83.0128 5335508.5 55
  97.0284 34512776.0 361
  113.0233 4911610.0 50
  143.0339 95098352.0 999
//