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MassBank Record: KO001712

DL-3-Phenyllactic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001712
RECORD_TITLE: DL-3-Phenyllactic 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 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 30 V

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

PK$SPLASH: splash10-0v4i-4900000000-5e5e2d29a299435f9b35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  45.000 84158.5 51
  59.300 183168.5 112
  66.900 79208.0 48
  72.900 1128714.0 688
  73.900 207921.0 127
  74.700 94059.5 57
  77.400 64356.5 39
  91.200 227723.0 139
  92.800 19802.0 12
  96.800 19802.0 12
  101.200 396040.0 241
  103.100 1410892.5 860
  116.900 178218.0 109
  119.000 1638615.5 999
  133.100 34653.5 21
  135.400 39604.0 24
  147.100 440594.5 269
  148.800 292079.5 178
  150.400 212871.5 130
  165.200 44554.5 27
//

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