MassBank Record: PR100782

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(S)-3-Amino-4-phenylbutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100782
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$EXACT_MASS: 179.09462999999999510691850446164608001708984375
CH$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: COMPTOX DTXSID30375819
CH$LINK: INCHIKEY OFVBLKINTLPEGH-VIFPVBQESA-N
CH$LINK: PUBCHEM CID:2761537

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_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$FOCUSED_ION: PRECURSOR_M/Z 178.08682
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-1900000000-9fdc12a2eda95d3781e6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  86.0251 13.54 77
  91.0557 47.32 268
  117.0712 176.1 999
  177.8590 29.83 169
  178.0868 112.8 640
//