ACCESSION: MSBNK-Antwerp_Univ-METOX_N100526_9C9C
RECORD_TITLE: 1-Hydroxy-2-naphthoate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 404376
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$SPLASH: splash10-00kf-0900000000-b25d82f87ee02495780d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0212 C3H4O2- 1 72.0217 -6.76
  78.0473 C6H6- 1 78.0475 -2.84
  112.0186 C5H4O3- 1 112.0166 17.9
  115.0545 C9H7- 1 115.0553 -7.13
  131.9997 C11- 1 132.0005 -6.6
  143.0496 C10H7O- 1 143.0502 -4.35
  145.0302 C9H5O2- 1 145.0295 4.68
  186.0327 C11H6O3- 1 186.0322 2.36
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0212 17.7 6
  78.0473 13 4
  112.0186 14.9 5
  115.0545 2248.1 774
  131.9997 14 4
  143.0496 2900.9 999
  145.0302 15.8 5
  186.0327 12 4
//