MassBank Record: KO001418



 (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) \n

ACCESSION: KO001418
RECORD_TITLE: (S)-Mandelic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 //