ACCESSION: MSBNK-NAIST-KNA00110
RECORD_TITLE: L-Carnosine; LC-ESI-ITFT; MS2; m/z:114.06; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Carnosine
CH$NAME: Nalpha-(beta-alanyl)-L-histidine
CH$NAME: L-Carnosine
CH$COMPOUND_CLASS: Natural Product
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$LINK: PUBCHEM 3676
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID80879594

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.952233 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 156.055984
MS$FOCUSED_ION: PRECURSOR_M/Z 114.06

PK$SPLASH: splash10-0a4i-0900000000-d75632020730d38db12a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.024094 26374.500000 130
  73.002487 2140.287598 11
  90.012138 5369.176758 26
  91.014740 2668.316406 13
  96.568512 542.840332 3
  99.566833 373.305054 2
  105.378738 30705.564453 151
  109.953308 29407.064453 145
  138.074005 7002.398926 34
  152.007050 43079.187500 212
  153.339447 306.576477 2
  156.055984 202846.968750 999
  157.154602 2031.665527 10
  180.082870 105177.343750 518
  181.080032 641.075989 3
  182.152451 14331.049805 71
  192.056656 3144.344971 15
  198.043655 126203.781250 622
  199.018616 1140.298340 6
  210.129150 6669.605469 33
//