ACCESSION: MSBNK-Keio_Univ-KO001440
RECORD_TITLE: L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:40 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$LINK: PUBCHEM SID:5080
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-SSDOTTSWSA-N
CH$LINK: COMPTOX DTXSID4046523

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
//