ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:5080
CH$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 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
//