MassBank Record: KO001418

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(S)-Mandelic 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: KO001418
RECORD_TITLE: (S)-Mandelic 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 M057

CH$NAME: (S)-Mandelate
CH$NAME: (S)-Mandelic acid
CH$NAME: (S)-2-Hydroxy-2-phenylacetic acid
CH$NAME: (S)-2-Hydroxy-2-phenylacetate
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)[C@@H](O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
CH$LINK: CAS 90-64-2 611-72-3
CH$LINK: CHEBI 32800
CH$LINK: CHEMPDB SMN
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-ZETCQYMHSA-N
CH$LINK: KEGG C01984
CH$LINK: PUBCHEM SID:5081

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$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-1900000000-66724d8d0612c1da0f0a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.1 1158420.0 167.0
  77.3 163366.0 24.0
  88.6 34653.5 5.0
  92.3 183168.0 26.0
  92.6 113862.0 16.0
  105.2 133664.0 19.0
  107.1 6940600.0 999.0
  121.4 24752.5 4.0
  133.4 54455.5 8.0
  135.9 1742580.0 251.0
  151.2 3024760.0 435.0
//