MassBank Record: KO001439



 L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001439
RECORD_TITLE: L-(-)-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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-3030385b2c46c76f7d40 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 32.200 39604.0 1 37.000 44554.5 1 45.200 693070.0 6 46.000 103960.5 1 46.700 9901.0 1 56.900 24752.5 1 59.200 109252584.5 999 61.000 1757427.5 16 71.200 29703.0 1 72.100 29703.0 1 72.800 257426.0 2 74.300 29703.0 1 75.000 54455.5 1 77.200 534654.0 5 85.900 59406.0 1 87.300 39604.0 1 89.100 297030.0 3 91.100 34653.5 1 92.400 227723.0 2 92.900 14851.5 1 97.100 153465.5 1 101.000 143564.5 1 105.000 118812.0 1 107.300 331683.5 3 108.100 54455.5 1 115.000 202970.5 2 136.100 198020.0 2 151.500 19802.0 1 //