ACCESSION: MSBNK-Keio_Univ-KO001024
RECORD_TITLE: 2-Hydroxyhippuric acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-2900000000-d099d157b6253af681d3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.000 94059.5 3
  59.400 24752.5 1
  74.100 173267.5 6
  88.300 14851.5 1
  93.200 8584167.0 281
  100.100 762377.0 25
  103.900 44554.5 1
  107.100 39604.0 1
  119.800 29703.0 1
  121.000 168317.0 6
  123.200 59406.0 2
  132.000 74257.5 2
  136.200 108911.0 4
  137.300 425743.0 14
  148.200 202970.5 7
  149.300 99010.0 3
  150.200 30529733.5 999
  163.100 29703.0 1
  166.300 19802.0 1
  194.300 5683174.0 186
//