MassBank Record: KO001417



 (S)-Mandelic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001417
RECORD_TITLE: (S)-Mandelic acid; LC-ESI-QQ; MS2; CE:10 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0900000000-15fb1f5429449730eb57 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 34.700 14851.5 1 59.100 1321783.5 10 77.100 24752.5 1 93.000 113861.5 1 106.000 34653.5 1 107.300 18183186.5 143 120.800 59406.0 1 136.300 277228.0 2 149.600 49505.0 1 151.200 127123889.5 999 //