ACCESSION: MSBNK-Keio_Univ-KO000980
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: L-Homocarnosine
CH$NAME: gamma-Aminobutyryl histidine
CH$NAME: N-(4-Amino-1-oxobutyryl)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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-4122cf33c566cb50775c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  35.200 39604.0 6
  67.000 44554.5 6
  71.900 29703.0 4
  80.100 44554.5 6
  80.900 361386.5 53
  84.600 133663.5 19
  93.100 346535.0 50
  96.800 29703.0 4
  100.800 252475.5 37
  101.900 217822.0 32
  108.000 292079.5 43
  110.300 6861393.0 999
  115.400 34653.5 5
  136.200 148515.0 22
  137.300 445545.0 65
  140.800 564357.0 82
  154.100 2856438.5 416
  177.100 143564.5 21
  178.800 24752.5 4
  195.300 39604.0 6
  205.400 49505.0 7
  206.400 1049506.0 153
  239.000 44554.5 6
//