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MassBank Record: KO003239

beta-Imidazolelactic 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: KO003239
RECORD_TITLE: beta-Imidazolelactic 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 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: KEGG C03817
CH$LINK: PUBCHEM SID:6562
CH$LINK: INCHIKEY ACZFBYCNAVEFLC-RXMQYKEDSA-N

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 30 V

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

PK$SPLASH: splash10-01q9-9500000000-50bfe7d0b3cd99671d8c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.300 24752.5 7
  63.000 148515.0 40
  69.200 94059.5 26
  69.700 59406.0 16
  79.100 54455.5 15
  81.300 128713.0 35
  82.100 2188121.0 593
  83.300 2886141.5 783
  83.900 59406.0 16
  84.900 19802.0 5
  93.800 14851.5 4
  95.100 84158.5 23
  97.400 19802.0 5
  111.000 3683172.0 999
  122.100 44554.5 12
  157.000 84158.5 23
//

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