ACCESSION: MSBNK-Keio_Univ-KO003068
RECORD_TITLE: L-Homocarnosine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4l-0980000000-a0e96805123eef741d16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  86.100 252475.5 2
  94.700 19802.0 1
  105.100 24752.5 1
  110.100 1202971.5 8
  120.900 222772.5 2
  128.900 29703.0 1
  138.000 123762.5 1
  156.200 145114006.5 999
  159.100 19802.0 1
  165.000 39604.0 1
  170.400 44554.5 1
  176.900 148515.0 1
  178.000 262376.5 2
  180.400 59406.0 1
  188.100 24752.5 1
  191.400 69307.0 1
  198.900 14851.5 1
  204.200 84158.5 1
  205.300 173267.5 1
  206.200 475248.0 3
  208.900 143564.5 1
  223.300 7287136.0 50
  224.300 3277231.0 23
  241.200 123911015.0 853
//