MassBank Record: KO001441



 L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001441
RECORD_TITLE: L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:50 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 M068

CH$NAME: (R)-Mandelate CH$NAME: (R)-2-Hydroxy-2-phenylacetic acid CH$NAME: (R)-Mandelic acid CH$NAME: (R)-2-Hydroxy-2-phenylacetate CH$NAME: L-(-)-Mandelic acid CH$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-/m1/s1 CH$LINK: CAS 611-71-2 CH$LINK: CHEBI 32382 CH$LINK: KEGG C01983 CH$LINK: NIKKAJI J43.326H CH$LINK: PUBCHEM SID:5080
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-5a80a2a733ffb7d2962f PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 40.500 14851.5 1 43.700 24752.5 2 45.100 118812.0 10 45.400 59406.0 5 57.800 54455.5 5 59.100 11613873.0 999 61.200 118812.0 10 75.200 74257.5 6 80.100 54455.5 5 //