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MassBank Record: KO001025

2-Hydroxyhippuric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001025
RECORD_TITLE: 2-Hydroxyhippuric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H028

CH$NAME: o-Hydroxyhippurate
CH$NAME: N-(2-Hydroxybenzoyl)-glycine
CH$NAME: Salicylurate
CH$NAME: Salicyluric acid
CH$NAME: 2-Hydroxyhippuric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9NO4
CH$EXACT_MASS: 195.05316
CH$SMILES: OC(=O)CNC(=O)c(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
CH$LINK: CAS 487-54-7
CH$LINK: CHEBI 9008
CH$LINK: KEGG C07588
CH$LINK: NIKKAJI J54.010B
CH$LINK: PUBCHEM SID:9790
CH$LINK: INCHIKEY ONJSZLXSECQROL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70197592

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 194
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9100000000-96900edd4f6aa1f2c3b9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.600 64356.5 2
  65.400 29703.0 1
  74.000 430693.5 14
  92.300 89109.0 3
  93.100 30391119.5 999
  99.600 24752.5 1
  102.100 39604.0 1
  107.200 69307.0 2
  118.600 29703.0 1
  120.800 816832.5 27
  122.400 54455.5 2
  132.000 24752.5 1
  135.800 79208.0 3
  136.800 79208.0 3
  148.000 232673.5 8
  150.200 4440598.5 146
  180.000 29703.0 1
  194.300 39604.0 1
//

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