ACCESSION: MSBNK-Keio_Univ-KO003070
RECORD_TITLE: L-Homocarnosine; 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 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 30 V

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

PK$SPLASH: splash10-03di-2900000000-b0c96a1971d8e230da77
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  57.000 24752.5 1
  62.800 59406.0 1
  68.100 351485.5 3
  69.100 3024755.5 23
  73.900 19802.0 1
  80.800 84158.5 1
  82.100 247525.0 2
  83.200 2153467.5 16
  85.000 1747526.5 13
  86.100 14920807.0 111
  87.000 301980.5 2
  93.100 1613863.0 12
  95.000 17995067.5 134
  96.400 79208.0 1
  97.200 153465.5 1
  98.100 44554.5 1
  105.100 39604.0 1
  106.500 19802.0 1
  109.000 198020.0 1
  110.100 133757559.5 999
  111.100 757426.5 6
  111.900 133663.5 1
  117.900 49505.0 1
  121.000 89109.0 1
  124.400 34653.5 1
  126.100 133663.5 1
  128.000 49505.0 1
  133.400 34653.5 1
  134.300 29703.0 1
  134.800 89109.0 1
  135.400 14851.5 1
  138.000 450495.5 3
  139.200 227723.0 2
  140.100 198020.0 1
  144.900 39604.0 1
  146.300 94059.5 1
  148.900 193069.5 1
  150.100 371287.5 3
  151.400 44554.5 1
  156.200 16836650.5 126
  159.800 54455.5 1
  160.200 69307.0 1
  161.500 19802.0 1
  162.600 24752.5 1
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  177.100 643565.0 5
  178.300 1257427.0 9
  179.400 579208.5 4
  180.300 643565.0 5
  187.900 14851.5 1
  195.400 34653.5 1
  205.100 217822.0 2
  223.300 133663.5 1
  224.100 257426.0 2
//