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MassBank Record: KO001117

4-Hydroxymandelic 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: KO001117
RECORD_TITLE: 4-Hydroxymandelic 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 H081

CH$NAME: 4-Hydroxymandelate
CH$NAME: (R)-4-Hydroxymandelate
CH$NAME: 4-Hydroxymandelic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.04226
CH$SMILES: Oc(c1)ccc(c1)[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1
CH$LINK: CHEBI 32803
CH$LINK: KEGG C05343
CH$LINK: PUBCHEM SID:7721
CH$LINK: INCHIKEY YHXHKYRQLYQUIH-SSDOTTSWSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-3900000000-15d77498c33b62af9a71
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.700 9901.0 59
  76.600 14851.5 88
  78.700 29703.0 176
  91.300 9901.0 59
  93.000 19802.0 118
  95.400 14851.5 88
  108.300 24752.5 147
  121.300 168317.0 999
  121.500 29703.0 176
  123.200 49505.0 294
//

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