ACCESSION: MSBNK-Keio_Univ-KO008898
RECORD_TITLE: L-Carnosine; LC-ESI-IT; MS2; m/z: 227; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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: PUBCHEM 3676
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID80879594

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0490000000-14953bce860fb61b3a45
PK$ANNOTATION: m/z struct. num formula mass
  110.1 1 1 C5H8N3 110.07182
  138.0 0 1 C6H8N3O 138.06674
  156.1 1 1 C6H10N3O2 156.0773
  164.1 0 1 C8H10N3O 164.08239
  180.1 0 1 C8H10N3O2 180.0773
  192.1 1 1 C9H10N3O2 192.0773
  209.1 0 1 C9H13N4O2 209.10385
  210.1 1 1 C9H12N3O3 210.08787
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  81.1 176.94 1
  83.1 2400.18 4
  85.2 72.60 1
  90.1 1519.01 2
  91.0 103.41 1
  93.1 3264.25 5
  95.0 1326.24 2
  107.2 54.15 1
  110.1 160910.91 240
  111.1 854.53 1
  113.3 101.05 1
  115.0 24.81 1
  121.0 254.49 1
  122.1 1984.05 3
  128.1 302.28 1
  135.0 47.34 1
  136.1 610.23 1
  137.3 1287.20 2
  138.0 45485.33 68
  139.2 434.96 1
  141.1 60.27 1
  146.1 429.65 1
  148.1 126.22 1
  152.1 8127.19 12
  154.1 5402.77 8
  156.1 71058.36 106
  157.1 273.63 1
  159.1 232.17 1
  164.1 11369.10 17
  164.9 237.00 1
  166.0 446.67 1
  167.1 234.76 1
  171.1 172.54 1
  172.1 75.93 1
  179.3 98.68 1
  180.1 69448.31 104
  181.1 16647.04 25
  182.1 4169.70 6
  183.9 51.48 1
  186.1 187.94 1
  191.1 44.58 1
  192.1 24868.68 37
  193.0 38.19 1
  195.0 62.19 1
  198.1 3581.36 5
  199.1 125.65 1
  200.1 147.91 1
  201.0 24.88 1
  208.3 1124.62 2
  209.1 125537.46 188
  210.1 668490.87 999
  211.1 3662.00 5
  214.6 103.41 1
  226.2 12252.72 18
  227.1 6495.95 10
  229.1 41.89 1
  268.1 54.96 1
//