MassBank Record: MSBNK-Keio_Univ-KO003238
ACCESSION: MSBNK-Keio_Univ-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: 156.05349
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$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
//