ACCESSION: MSBNK-RIKEN-PR100339
RECORD_TITLE: (S)-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$NAME: L-beta-Homophenylalanine
CH$NAME: (S)-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$IUPAC: InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
CH$LINK: CAS 138165-77-2
CH$LINK: CHEMSPIDER 2042265
CH$LINK: PUBCHEM CID:2761537
CH$LINK: INCHIKEY OFVBLKINTLPEGH-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID30375819

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_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$FOCUSED_ION: PRECURSOR_M/Z 180.10242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-0900000000-bd507d053a87b81ffcc6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0398 380.5 58
  91.0557 827.4 125
  103.0558 1388 210
  115.0560 1075 163
  117.0708 3688 558
  120.0807 6603 999
  145.0673 742.2 112
  163.0775 598.1 90
  180.1024 1060 160
//