MassBank Record: KO001440



 L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001440
RECORD_TITLE: L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:40 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 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$LINK: PUBCHEM SID:5080 CH$LINK: INCHIKEY IWYDHOAUDWTVEP-SSDOTTSWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-d57db09a0e7c73a976bc PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 40.700 24752.5 1 45.300 366337.0 8 56.400 14851.5 1 59.100 44742619.0 999 61.100 772278.0 17 72.200 118812.0 3 73.400 44554.5 1 75.200 74257.5 2 77.300 94059.5 2 79.300 19802.0 1 85.900 9901.0 1 92.400 14851.5 1 97.400 69307.0 2 //