ACCESSION: MSBNK-Keio_Univ-KO002524
RECORD_TITLE: L-Carnosine; 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 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 30 V

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

PK$SPLASH: splash10-03di-0900000000-65594ec260ce96a64d33
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.000 74257.5 2
  63.200 79208.0 2
  71.700 173267.5 4
  73.200 123762.5 3
  81.000 79208.0 2
  81.800 59406.0 1
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  91.900 29703.0 1
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  94.400 29703.0 1
  95.000 3029706.0 67
  99.200 39604.0 1
  105.200 74257.5 2
  108.700 34653.5 1
  110.100 45094104.5 999
  111.200 123762.5 3
  111.500 84158.5 2
  117.000 158416.0 4
  117.900 594060.0 13
  121.000 59406.0 1
  122.300 4653470.0 103
  124.000 108911.0 2
  128.200 24752.5 1
  134.000 54455.5 1
  135.900 425743.0 9
  138.100 79208.0 2
  139.300 64356.5 1
  145.000 277228.0 6
  146.000 2049507.0 45
  147.900 24752.5 1
  152.200 1039605.0 23
  156.200 6301986.5 140
  164.300 3346538.0 74
  167.500 34653.5 1
  174.200 381188.5 8
  180.300 69307.0 2
  181.100 658416.5 15
  192.200 138614.0 3
  195.100 59406.0 1
  210.100 331683.5 7
  227.100 39604.0 1
//