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MassBank Record: KO001714

DL-3-Phenyllactic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001714
RECORD_TITLE: DL-3-Phenyllactic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0v00-6900000000-992cb5008b3e748b7e66
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  45.400 24752.5 86
  59.200 29703.0 103
  64.700 9901.0 34
  73.200 74257.5 258
  74.100 19802.0 69
  75.200 178218.0 620
  101.200 287129.0 999
  117.000 108911.0 379
  119.400 64356.5 224
//

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