ACCESSION: MSBNK-Keio_Univ-KO002522
RECORD_TITLE: L-Carnosine; 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 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$LINK: KEGG C00386
CH$LINK: NIKKAJI J5.496H
CH$LINK: PUBCHEM SID:3676
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID80879594

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$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0090000000-441d34f3fa359acb868e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  73.000 321782.5 3
  76.600 19802.0 1
  80.600 29703.0 1
  82.900 39604.0 1
  84.900 29703.0 1
  90.200 34653.5 1
  90.700 14851.5 1
  100.600 24752.5 1
  104.900 722773.0 6
  106.800 227723.0 2
  110.100 1341585.5 11
  118.300 14851.5 1
  121.200 84158.5 1
  122.300 39604.0 1
  123.100 138614.0 1
  135.200 69307.0 1
  137.200 89109.0 1
  138.000 767327.5 6
  145.300 64356.5 1
  152.000 133663.5 1
  154.000 54455.5 1
  156.100 1673269.0 13
  162.800 74257.5 1
  164.300 153465.5 1
  165.500 108911.0 1
  166.200 34653.5 1
  167.300 351485.5 3
  169.000 24752.5 1
  174.000 905941.5 7
  180.200 836634.5 7
  181.000 722773.0 6
  182.200 64356.5 1
  191.300 257426.0 2
  192.200 4361390.5 35
  195.200 1975249.5 16
  198.200 212871.5 2
  209.300 3599013.5 29
  210.200 12564369.0 100
  219.400 39604.0 1
  227.200 125168442.0 999
//