ACCESSION: PR100288
RECORD_TITLE: L-beta-Homotryptophan; 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$NAME: L-beta-Homotryptophan
CH$NAME: (S)-3-Amino-4-(3-indolyl)butyric acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.10553
CH$SMILES: OC(=O)CC(N)Cc(c1)nc(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C12H14N2O2/c13-9(7-12(15)16)6-10-5-8-3-1-2-4-11(8)14-10/h1-5,9,14H,6-7,13H2,(H,15,16)/t9-/m0/s1
CH$LINK: CAS 192003-01-3
CH$LINK: CHEMSPIDER 2042277
CH$LINK: PUBCHEM CID:2761550
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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 219.11332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  88.0396 129.6 160
  117.0581 156.7 193
  128.0623 175.4 216
  129.0709 533 658
  132.0817 331.5 409
  143.0741 92.7 114
  156.0813 809.4 999
  184.0765 385.5 476
  202.0863 727.9 898
  219.1133 91.2 113
