ACCESSION: MSBNK-RIKEN-PR100719
RECORD_TITLE: L-beta-Homotryptophan; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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: C1=CC=C2C(=C1)C(=CN2)C[C@@H](CC(=O)O)N
CH$IUPAC: InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1
CH$LINK: CAS 192003-01-3
CH$LINK: CHEMSPIDER 2042277
CH$LINK: PUBCHEM CID:2761550
CH$LINK: INCHIKEY DUVVFMLAHWNDJD-VIFPVBQESA-N

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 217.09772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0aor-0970000000-3e9432c39d03873886a9
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  156.0819 132.6 999
  157.0767 35.94 271
  200.0708 19.91 150
  217.0977 111.7 842
//