ACCESSION: MSBNK-Keio_Univ-KO002526
RECORD_TITLE: L-Carnosine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-03e9-9600000000-3391a9f020ebc669c1fa
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  30.200 49505.0 7
  55.300 247525.0 33
  55.900 173267.5 23
  65.700 34653.5 5
  66.900 44554.5 6
  68.000 688119.5 91
  68.900 84158.5 11
  71.700 14851.5 2
  77.300 19802.0 3
  81.100 495050.0 66
  82.300 772278.0 102
  83.100 5123767.5 679
  91.700 108911.0 14
  93.200 2549507.5 338
  95.100 1896041.5 251
  105.300 29703.0 4
  107.500 19802.0 3
  109.400 69307.0 9
  110.200 7534661.0 999
  115.300 39604.0 5
  116.300 188119.0 25
  117.500 49505.0 7
  118.100 297030.0 39
  122.100 188119.0 25
  146.300 44554.5 6
//