ACCESSION: MSBNK-Keio_Univ-KO003071
RECORD_TITLE: L-Homocarnosine; LC-ESI-QQ; MS2; CE:40 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 H013

CH$NAME: Homocarnosine
CH$NAME: N-(4-Amino-1-oxobutyryl)histidine
CH$NAME: L-Homocarnosine
CH$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$LINK: PUBCHEM SID:4140
CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID50942461

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-6900000000-c8f91e39596c0e275f1e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  40.900 108911.0 1
  43.000 54455.5 1
  56.200 148515.0 2
  66.900 69307.0 1
  68.200 1821784.0 23
  69.100 8871296.0 114
  69.900 39604.0 1
  70.300 14851.5 1
  81.200 757426.5 10
  82.200 1153466.5 15
  83.300 10465357.0 134
  84.300 44554.5 1
  85.000 896040.5 11
  86.200 9321791.5 120
  87.000 301980.5 4
  93.100 7539611.5 97
  95.000 16955462.5 218
  96.100 153465.5 2
  97.100 168317.0 2
  98.100 84158.5 1
  99.200 79208.0 1
  100.300 29703.0 1
  105.700 44554.5 1
  108.100 59406.0 1
  109.100 198020.0 3
  110.200 77851563.0 999
  111.200 638614.5 8
  117.900 108911.0 1
  121.000 178218.0 2
  122.400 44554.5 1
  133.100 99010.0 1
  134.900 64356.5 1
  136.100 222772.5 3
  138.200 49505.0 1
  138.400 59406.0 1
  139.900 44554.5 1
  149.000 103960.5 1
  150.300 232673.5 3
  156.100 732674.0 9
  156.600 29703.0 1
  160.000 351485.5 5
  161.300 49505.0 1
  177.500 247525.0 3
  178.200 252475.5 3
  180.100 44554.5 1
//