ACCESSION: MSBNK-Keio_Univ-KO000389
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-03di-6900000000-2a23069b75992b4bfcac
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.000 44554.5 5
  58.300 811882.0 84
  59.200 346535.0 36
  66.900 173267.5 18
  69.900 183168.5 19
  71.800 178218.0 18
  74.100 168317.0 17
  80.000 1212872.5 126
  81.100 2920795.0 303
  84.200 24752.5 3
  86.800 207921.0 22
  88.200 113861.5 12
  93.100 1881190.0 195
  97.300 198020.0 21
  99.100 64356.5 7
  107.000 99010.0 10
  108.100 158416.0 16
  109.100 138614.0 14
  110.200 9643574.0 999
  118.000 64356.5 7
  118.600 34653.5 4
  119.300 14851.5 2
  121.700 24752.5 3
  127.200 430693.5 45
  134.300 44554.5 5
  135.400 29703.0 3
  136.000 237624.0 25
  136.800 841585.0 87
  149.300 49505.0 5
  153.800 648515.5 67
//