MassBank Record: KO003237

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beta-Imidazolelactic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003237
RECORD_TITLE: beta-Imidazolelactic acid; LC-ESI-QQ; MS2; CE:10 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 I053

CH$NAME: b-Imidazolelactate
CH$NAME: (S)-3-(Imidazol-5-yl)lactate
CH$NAME: beta-Imidazolelactic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8N2O3
CH$EXACT_MASS: 156.05349
CH$SMILES: C1=C(NC=N1)C[C@H](C(=O)O)O
CH$IUPAC: InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m1/s1
CH$LINK: CHEBI 16373
CH$LINK: INCHIKEY ACZFBYCNAVEFLC-RXMQYKEDSA-N
CH$LINK: KEGG C03817
CH$LINK: PUBCHEM SID:6562

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 157
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-6ef6ea8ebf4e49413015
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.3 415842.0 15.0
  64.0 24752.5 1.0
  76.8 74257.5 3.0
  81.0 202970.0 7.0
  82.8 14851.5 1.0
  92.8 19802.0 1.0
  97.0 94059.5 3.0
  99.1 44554.5 2.0
  106.9 346535.0 12.0
  111.3 1321780.0 47.0
  112.6 14851.5 1.0
  116.2 64356.5 2.0
  121.3 1069310.0 38.0
  122.1 143564.0 5.0
  124.9 138614.0 5.0
  139.2 321782.0 11.0
  140.0 896040.0 32.0
  157.1 2.79555E7 999.0
//