ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C01984
CH$LINK: PUBCHEM SID:5081
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-ZETCQYMHSA-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$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-1900000000-66724d8d0612c1da0f0a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.100 1158417.0 167
  77.300 163366.5 24
  88.600 34653.5 5
  92.300 183168.5 26
  92.600 113861.5 16
  105.200 133663.5 19
  107.100 6940601.0 999
  121.400 24752.5 4
  133.400 54455.5 8
  135.900 1742576.0 251
  151.200 3024755.5 435
//