ACCESSION: MSBNK-Keio_Univ-KO002523
RECORD_TITLE: L-Carnosine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03di-0920000000-7a0b00f22088d4f1520b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  54.800 34653.5 1
  63.000 133663.5 6
  72.100 34653.5 1
  73.300 183168.5 8
  76.500 19802.0 1
  83.200 94059.5 4
  90.100 133663.5 6
  91.700 19802.0 1
  95.100 613862.0 26
  99.000 19802.0 1
  104.900 514852.0 22
  106.300 49505.0 2
  107.300 103960.5 4
  110.200 23702994.0 999
  112.200 123762.5 5
  112.400 54455.5 2
  114.600 14851.5 1
  118.300 44554.5 2
  120.600 29703.0 1
  122.200 2128715.0 90
  124.100 44554.5 2
  127.200 14851.5 1
  129.100 24752.5 1
  134.900 89109.0 4
  135.800 69307.0 3
  138.000 1158417.0 49
  145.300 108911.0 5
  146.100 826733.5 35
  148.400 108911.0 5
  152.200 2103962.5 89
  153.900 188119.0 8
  156.300 16767343.5 707
  164.100 4688123.5 198
  166.200 128713.0 5
  167.300 24752.5 1
  171.100 14851.5 1
  173.200 99010.0 4
  174.100 2891092.0 122
  180.200 3297033.0 139
  181.200 5415847.0 228
  182.400 108911.0 5
  192.300 2589111.5 109
  195.300 455446.0 19
  198.100 1103961.5 47
  209.400 1514853.0 64
  210.200 11866348.5 500
  227.200 4836638.5 204
//