ACCESSION: MSBNK-RIKEN-PR100715
RECORD_TITLE: (R)-3-Amino-4-phenylbutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2012.10.22)
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$NAME: D-beta-Homophenylalanine
CH$NAME: (R)-3-Amino-4-phenylbutyric acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: OC(=O)CC(N)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
CH$LINK: CAS 145149-50-4
CH$LINK: INCHIKEY OFVBLKINTLPEGH-SECBINFHSA-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$FOCUSED_ION: PRECURSOR_M/Z 178.08682
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-1900000000-6e6cd10270077772f777
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  86.0257 12.27 75
  91.0554 46.58 283
  117.0706 164.5 999
  177.8601 48.69 296
  178.0868 98.16 596
//