MassBank Record: KO001438



 L-(-)-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: KO001438
RECORD_TITLE: L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9100000000-b577195913c64f43bc8f PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 35.300 29703.0 1 36.800 39604.0 1 45.300 717822.5 4 45.700 99010.0 1 58.000 128713.0 1 59.100 195911087.0 999 60.300 108911.0 1 61.000 2559408.5 13 71.400 54455.5 1 73.200 554456.0 3 75.000 64356.5 1 77.000 366337.0 2 78.600 79208.0 1 86.300 14851.5 1 87.400 108911.0 1 89.300 905941.5 5 89.500 193069.5 1 91.200 103960.5 1 92.400 69307.0 1 97.000 193069.5 1 101.100 1024753.5 5 103.200 138614.0 1 103.500 39604.0 1 105.400 252475.5 1 107.100 13683182.0 70 114.900 1524754.0 8 118.300 49505.0 1 120.700 24752.5 1 133.100 74257.5 1 136.200 698020.5 4 148.700 24752.5 1 151.100 5628718.5 29 //