ACCESSION: MSBNK-Keio_Univ-KO002525
RECORD_TITLE: L-Carnosine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03di-3900000000-7afe49db782803a3ffa5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.000 24752.5 1
  44.400 19802.0 1
  55.100 292079.5 10
  56.500 34653.5 1
  63.000 29703.0 1
  68.100 381188.5 12
  69.300 34653.5 1
  71.900 163366.5 5
  73.200 49505.0 2
  81.100 306931.0 10
  82.200 400990.5 13
  83.200 3767330.5 123
  92.100 94059.5 3
  93.000 2648517.5 86
  95.000 4366341.0 142
  103.800 9901.0 1
  107.200 44554.5 1
  109.000 89109.0 3
  110.100 30703001.0 999
  111.300 118812.0 4
  114.800 54455.5 2
  116.300 148515.0 5
  116.900 212871.5 7
  118.000 1099011.0 36
  122.200 1579209.5 51
  126.900 14851.5 1
  129.400 24752.5 1
  136.000 118812.0 4
  138.500 14851.5 1
  144.900 49505.0 2
  146.200 633664.0 21
  156.300 410891.5 13
  164.100 158416.0 5
  173.000 9901.0 1
  180.800 14851.5 1
  194.100 9901.0 1
//