MassBank Record: KO003238

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beta-Imidazolelactic 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: KO003238
RECORD_TITLE: beta-Imidazolelactic 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 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: 156.053490000000010695657692849636077880859375
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 20 V

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

PK$SPLASH: splash10-03di-1900000000-5e0b807cfab12a564eec
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.800 400990.5 43
  68.800 74257.5 8
  69.300 24752.5 3
  76.100 39604.0 4
  76.900 143564.5 16
  79.800 29703.0 3
  80.900 113861.5 12
  81.900 188119.0 20
  83.100 599010.5 65
  84.300 24752.5 3
  94.700 59406.0 6
  96.100 29703.0 3
  97.300 29703.0 3
  98.400 29703.0 3
  111.200 9212880.5 999
  120.700 29703.0 3
  122.300 123762.5 13
  140.100 326733.0 35
  157.200 2529705.5 274
//