ACCESSION: MSBNK-Keio_Univ-KO001713
RECORD_TITLE: DL-3-Phenyllactic 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 P111

CH$NAME: 3-Phenyllactate
CH$NAME: Phenyllactate
CH$NAME: DL-3-Phenyllactic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)C(O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
CH$LINK: KEGG C05607
CH$LINK: PUBCHEM SID:7930
CH$LINK: INCHIKEY VOXXWSYKYCBWHO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30862436

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$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0v4i-6900000000-7df2fcf2f9b049e4c39f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45.000 54455.5 101
  67.200 44554.5 82
  72.900 272277.5 504
  73.400 89109.0 165
  74.800 173267.5 321
  77.200 89109.0 165
  90.800 79208.0 147
  101.000 539604.5 999
  103.300 108911.0 202
  117.200 217822.0 403
  119.100 267327.0 495
//