ACCESSION: MSBNK-Keio_Univ-KO008991
RECORD_TITLE: L-Homocarnosine; LC-ESI-IT; MS2; m/z: 241; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

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

PK$SPLASH: splash10-0a4i-0900000000-da5498003388c765272a
PK$ANNOTATION: m/z struct. num formula mass
  156.1 0 1 C6H10N3O2 156.0773
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  69.2 69.76 1
  74.2 126.60 1
  83.1 272.07 1
  86.2 56.81 1
  93.1 426.89 1
  95.1 566.29 1
  100.9 247.05 1
  102.2 52.04 1
  104.9 97.32 1
  110.1 23585.05 20
  111.1 786.69 1
  112.0 127.75 1
  126.0 26.19 1
  127.0 229.59 1
  133.1 346.60 1
  138.0 219.78 1
  150.2 242.17 1
  155.4 264.63 1
  156.1 1191390.97 999
  157.1 12754.16 11
  159.1 79.97 1
  162.0 267.77 1
  165.9 43.05 1
  177.1 266.52 1
  180.9 213.17 1
  182.9 627.36 1
  186.4 488.64 1
  191.2 24.51 1
  197.0 112.44 1
  199.0 150.92 1
  200.1 476.04 1
  200.9 593.96 1
  205.1 92.72 1
  209.0 2080.33 2
  210.1 52.64 1
  223.1 17610.85 15
  224.1 1286.78 1
  224.8 118.57 1
  240.1 1178.72 1
  241.1 5875.54 5
  242.2 748.57 1
  242.9 24.24 1
//