ACCESSION: PR100391
RECORD_TITLE: L-Carnosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: L-Carnosine
CH$NAME: beta-Ala-His
CH$NAME: beta-Alanyl-L-histidine
CH$NAME: L-Ignotine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C9H14N4O3
CH$EXACT_MASS: 226.10659
CH$SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
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$LINK: CHEMSPIDER 388363
CH$LINK: KEGG C00386
CH$LINK: PUBCHEM CID:439224
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11439
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.0611 321.6 128
  93.0459 268.8 107
  95.0616 276.6 110
  110.0721 2506 999
  122.0726 329.4 131
  156.0779 804.2 321
  164.0833 262.9 105
  181.1098 193.2 77
  210.0882 520.4 207
  227.1144 373.2 149
