ACCESSION: MSBNK-Keio_Univ-KO003072
RECORD_TITLE: L-Homocarnosine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-03yi-9300000000-cb8906cb50227e7ec5b5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  41.000 262376.5 15
  44.000 29703.0 2
  56.200 584159.0 34
  58.100 49505.0 3
  58.900 19802.0 1
  66.100 178218.0 10
  67.000 103960.5 6
  68.000 3099013.0 178
  69.200 6995056.5 401
  71.100 39604.0 2
  76.800 19802.0 1
  81.100 1445546.0 83
  82.200 1970299.0 113
  83.200 14094073.5 808
  84.900 183168.5 11
  85.300 247525.0 14
  86.300 3321785.5 191
  90.800 14851.5 1
  93.100 7287136.0 418
  95.100 6326739.0 363
  97.300 94059.5 5
  98.200 44554.5 3
  105.900 49505.0 3
  108.100 64356.5 4
  109.400 148515.0 9
  110.300 17415859.0 999
  111.300 222772.5 13
  117.800 29703.0 2
  120.700 24752.5 1
  122.100 49505.0 3
  131.800 44554.5 3
  133.100 54455.5 3
  135.200 24752.5 1
  135.900 89109.0 5
  150.000 39604.0 2
  151.200 24752.5 1
  160.300 89109.0 5
  178.400 19802.0 1
//