ACCESSION: MSBNK-Antwerp_Univ-METOX_N100527_9CB7
RECORD_TITLE: 1-Hydroxy-2-naphthoate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1005

CH$NAME: 1-Hydroxy-2-naphthoate
CH$NAME: 1-Hydroxy-2-naphthoic acid
CH$NAME: 1-hydroxynaphthalene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₈O₃
CH$EXACT_MASS: 188.0473
CH$SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
CH$IUPAC: InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
CH$LINK: CAS 86-48-6
CH$LINK: CHEBI 36108
CH$LINK: KEGG C03203
CH$LINK: PUBCHEM CID:6844
CH$LINK: INCHIKEY SJJCQDRGABAVBB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6583

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1700
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 255.2334
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1982665
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 3.5.2.1

PK$SPLASH: splash10-0006-0900000000-6b19f359981a38678cd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0319 C6H4- 1 76.0318 0.97
  84.0238 C4H4O2- 1 84.0217 24.86
  107.0137 C6H3O2- 1 107.0139 -1.7
  115.0548 C9H7- 1 115.0553 -4.86
  120.0004 C10- 1 120.0005 -1.61
  143.0505 C10H7O- 1 143.0502 1.77
  187.0403 C11H7O3- 1 187.0401 1.02
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  76.0319 25.1 1
  84.0238 23.1 1
  107.0137 24 1
  115.0548 181.7 8
  120.0004 22.8 1
  143.0505 22136.9 999
  187.0403 5948.4 268
//