ACCESSION: MSBNK-Keio_Univ-KO001419
RECORD_TITLE: (S)-Mandelic 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 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 30 V

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

PK$SPLASH: splash10-0a4l-9500000000-96b7d7c57c085b66c0aa
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.200 707921.5 999
  77.200 232673.5 328
  92.000 613862.0 866
  105.100 99010.0 140
  107.200 198020.0 279
  108.300 193069.5 272
  133.000 34653.5 49
  136.200 460396.5 650
//