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: 156.053490000000010695657692849636077880859375
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 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.
  63.300 415842.0 15
  64.000 24752.5 1
  76.800 74257.5 3
  81.000 202970.5 7
  82.800 14851.5 1
  92.800 19802.0 1
  97.000 94059.5 3
  99.100 44554.5 2
  106.900 346535.0 12
  111.300 1321783.5 47
  112.600 14851.5 1
  116.200 64356.5 2
  121.300 1069308.0 38
  122.100 143564.5 5
  124.900 138614.0 5
  139.200 321782.5 11
  140.000 896040.5 32
  157.100 27955473.5 999
//