MassBank Record: KO000387

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

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

ACCESSION: KO000387
RECORD_TITLE: L-Carnosine; 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 C012

CH$NAME: Carnosine
CH$NAME: Nalpha-(beta-alanyl)-L-histidine
CH$NAME: L-Carnosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H14N4O3
CH$EXACT_MASS: 226.10659
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
CH$LINK: CAS 305-84-0
CH$LINK: CHEBI 15727
CH$LINK: COMPTOX DTXSID80879594
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: KEGG C00386
CH$LINK: NIKKAJI J5.496H
CH$LINK: PUBCHEM SID:3676

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$FOCUSED_ION: PRECURSOR_M/Z 225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0w4i-0930000000-1b9661ab9507003e40b0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  59.0 396040.0 28.0
  66.8 34653.5 2.0
  81.2 44554.5 3.0
  87.0 113862.0 8.0
  88.3 1153470.0 82.0
  93.0 227723.0 16.0
  97.3 39604.0 3.0
  99.0 44554.5 3.0
  107.1 34653.5 2.0
  110.0 8237630.0 588.0
  127.1 698020.0 50.0
  133.9 44554.5 3.0
  135.7 74257.5 5.0
  137.3 386139.0 28.0
  139.2 54455.5 4.0
  143.2 668318.0 48.0
  145.9 44554.5 3.0
  152.1 103960.0 7.0
  154.2 1.39852E7 999.0
  163.0 3306930.0 236.0
  164.2 232674.0 17.0
  165.4 94059.5 7.0
  179.5 242574.0 17.0
  181.1 1014850.0 72.0
  207.3 391090.0 28.0
  208.3 49505.0 4.0
  225.2 1.14604E7 819.0
//