ACCESSION: PR100581
RECORD_TITLE: L-Homocarnosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
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$NAME: L-Homocarnosine
CH$NAME: GABA-His
CH$NAME: gamma-Aminobutyryl-L-histidine
CH$NAME: gamma-aminobutyrylhistidine
CH$COMPOUND_CLASS: Dipeptide
CH$FORMULA: C10H16N4O3
CH$EXACT_MASS: 240.12224
CH$SMILES: NCCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1
CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
CH$LINK: CAS 3650-73-5
CH$LINK: CHEMSPIDER 80527
CH$LINK: KEGG C00884
CH$LINK: PUBCHEM CID:89235
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 239.11443
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  81.0465 115 137
  110.0723 838.3 999
  154.0617 638.7 761
  239.1144 598 713
