ACCESSION: MSBNK-Keio_Univ-KO008992
RECORD_TITLE: L-Homocarnosine; LC-ESI-IT; MS3; m/z: 241/156; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H013
COMMENT: [MS2] KO008991

CH$NAME: Homocarnosine
CH$NAME: L-Homocarnosine
CH$NAME: N-(4-Amino-1-oxobutyryl)histidine
CH$NAME: gamma-Aminobutyryl histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₄O₃
CH$EXACT_MASS: 240.12224
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN
CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
CH$LINK: CAS 3650-73-5
CH$LINK: KEGG C00884
CH$LINK: NIKKAJI J14.557B
CH$LINK: PUBCHEM 4140
CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID50942461

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 241/156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-eab8c998b760a5bc2d46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.2 26.57 1
  83.1 788.58 7
  93.1 301.32 3
  95.1 3523.58 33
  96.0 54.61 1
  97.1 23.83 1
  110.1 107815.67 999
  111.1 502.49 5
  112.1 299.61 3
  113.2 24.74 1
  114.0 21.96 1
  127.1 48.00 1
  138.0 1462.52 14
  139.0 26.09 1
  156.0 22.05 1
  199.6 6.39 1
//