MassBank Record: KO001437



 L-(-)-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: KO001437
RECORD_TITLE: L-(-)-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 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 151 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zfr-5900000000-45499f2c996208e0143f PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 34.800 34653.5 1 45.300 430693.5 2 50.100 49505.0 1 59.100 197128910.0 830 59.800 49505.0 1 61.000 2400992.5 10 63.900 64356.5 1 65.000 54455.5 1 68.800 54455.5 1 73.100 589109.5 2 74.700 123762.5 1 77.200 3613865.0 15 78.400 138614.0 1 79.200 4440598.5 19 82.800 84158.5 1 87.100 153465.5 1 88.800 455446.0 2 89.300 1559407.5 7 90.100 64356.5 1 91.100 1792081.0 8 93.200 242574.5 1 94.900 39604.0 1 97.000 801981.0 3 101.200 1158417.0 5 104.900 118812.0 1 105.400 64356.5 1 106.400 103960.5 1 107.200 33534687.0 141 114.900 2084160.5 9 118.500 1737625.5 7 119.000 79811961.0 336 121.200 237624.0 1 125.100 128713.0 1 131.000 29703.0 1 132.900 475248.0 2 135.800 59406.0 1 151.200 237153702.5 999 //