ACCESSION: MSBNK-Keio_Univ-KO000388
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-03di-1900000000-72b6ca59fd508325bdc2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.000 292079.5 16
  59.200 282178.5 16
  60.400 24752.5 1
  66.700 54455.5 3
  67.200 153465.5 9
  70.200 84158.5 5
  71.900 74257.5 4
  74.000 49505.0 3
  79.700 143564.5 8
  81.300 1099011.0 62
  87.200 420792.5 24
  88.300 425743.0 24
  93.000 1282179.5 72
  97.200 49505.0 3
  99.000 39604.0 2
  106.900 84158.5 5
  108.100 326733.0 18
  110.100 17782196.0 999
  118.300 69307.0 4
  119.000 64356.5 4
  127.000 1232674.5 69
  133.800 99010.0 6
  136.200 519802.5 29
  137.300 1549506.5 87
  143.200 262376.5 15
  145.200 29703.0 2
  146.200 143564.5 8
  148.800 49505.0 3
  154.100 6891096.0 387
  163.100 331683.5 19
  164.000 183168.5 10
  179.100 108911.0 6
  181.400 94059.5 5
  225.100 173267.5 10
//