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MassBank Record: KO001711

DL-3-Phenyllactic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001711
RECORD_TITLE: DL-3-Phenyllactic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00kb-1900000000-a9ac61820c9f5278e2ba
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  34.700 39604.0 5
  59.000 247525.0 34
  67.000 44554.5 6
  73.000 1108912.0 154
  73.900 143564.5 20
  74.300 24752.5 3
  91.200 301980.5 42
  93.100 39604.0 5
  100.900 49505.0 7
  102.900 3019805.0 418
  111.200 99010.0 14
  119.100 2059408.0 285
  120.900 44554.5 6
  147.100 7212878.5 999
  149.100 405941.0 56
  150.100 168317.0 23
  165.200 2361388.5 327
//

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