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MassBank Record: KO000390

L-Carnosine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000390
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-01q9-9200000000-187ed1e0d0138023d603
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.100 113861.5 51
  51.800 14851.5 7
  58.200 826733.5 369
  59.000 178218.0 80
  65.800 44554.5 20
  67.200 227723.0 102
  69.800 54455.5 24
  72.300 118812.0 53
  74.200 74257.5 33
  78.700 49505.0 22
  80.000 1688120.5 754
  81.100 2237626.0 999
  87.100 54455.5 24
  93.200 1039605.0 464
  97.200 113861.5 51
  98.000 14851.5 7
  98.800 19802.0 9
  108.300 69307.0 31
  110.000 2029705.0 906
  122.600 19802.0 9
  136.900 128713.0 57
  153.900 34653.5 15
//

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