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MassBank Record: KO001116

4-Hydroxymandelic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001116
RECORD_TITLE: 4-Hydroxymandelic 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 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 20 V

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

PK$SPLASH: splash10-01b9-1900000000-3f8ae7ef70209d13eb2f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.000 54455.5 67
  83.400 143564.5 178
  92.300 19802.0 25
  102.900 24752.5 31
  104.600 14851.5 18
  121.200 168317.0 208
  123.200 415842.0 515
  151.000 39604.0 49
  167.000 806931.5 999
//

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