ACCESSION: MSBNK-Keio_Univ-KO003069
RECORD_TITLE: L-Homocarnosine; 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 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 20 V

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

PK$SPLASH: splash10-0a4i-0900000000-52aea70840a4d10db304
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.800 19802.0 1
  62.800 118812.0 1
  67.900 39604.0 1
  68.900 113861.5 1
  77.100 49505.0 1
  82.200 39604.0 1
  83.200 183168.5 1
  85.300 410891.5 3
  86.200 7514859.0 61
  93.100 64356.5 1
  95.000 3108914.0 25
  105.000 34653.5 1
  109.400 89109.0 1
  110.100 55757481.5 455
  111.300 168317.0 1
  112.100 143564.5 1
  117.300 34653.5 1
  120.900 54455.5 1
  122.900 24752.5 1
  126.400 39604.0 1
  127.900 49505.0 1
  138.200 1118813.0 9
  138.900 59406.0 1
  140.100 74257.5 1
  143.800 29703.0 1
  146.100 39604.0 1
  149.300 207921.0 2
  150.000 207921.0 2
  152.300 24752.5 1
  156.100 122316954.0 999
  158.900 54455.5 1
  162.600 14851.5 1
  165.200 44554.5 1
  168.300 123762.5 1
  168.700 39604.0 1
  170.100 148515.0 1
  174.900 24752.5 1
  177.100 257426.0 2
  178.400 668317.5 5
  179.300 1178219.0 10
  180.200 1866338.5 15
  186.500 14851.5 1
  188.000 133663.5 1
  196.400 212871.5 2
  204.200 89109.0 1
  205.300 846535.5 7
  206.200 351485.5 3
  209.500 19802.0 1
  223.300 4336638.0 35
  224.300 3579211.5 29
  241.300 851486.0 7
//