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MassBank Record: KO000979

L-Homocarnosine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000979
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: 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 20 V

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

PK$SPLASH: splash10-0f79-0960000000-52b5a3c482216dc5067d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  35.300 74257.5 13
  66.800 14851.5 3
  97.100 74257.5 13
  101.800 529703.5 92
  107.700 138614.0 24
  110.000 2490101.5 434
  113.000 9901.0 2
  136.600 34653.5 6
  141.100 222772.5 39
  150.100 64356.5 11
  154.000 4945549.5 863
  167.000 9901.0 2
  177.300 797030.5 139
  195.600 366337.0 64
  203.000 49505.0 9
  206.400 1316833.0 230
  221.400 148515.0 26
  223.200 212871.5 37
  239.200 5727728.5 999
//

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