MassBank Record: PR100714



 R-3-Amino-5-(methylthio)pentanoic 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) \n

ACCESSION: PR100714
RECORD_TITLE: R-3-Amino-5-(methylthio)pentanoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2012.10.22)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-beta-Homomethionine CH$NAME: R-3-Amino-5-(methylthio)pentanoic acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C6H13NO2S CH$EXACT_MASS: 163.06670 CH$SMILES: CSCCC(N)CC(O)=O CH$IUPAC: InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 CH$LINK: CAS 75946-25-7 CH$LINK: PUBCHEM CID:5706673 CH$LINK: INCHIKEY QWVNCDVONVDGDV-YFKPBYRVSA-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_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$FOCUSED_ION: PRECURSOR_M/Z 162.0589 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-d87a4a3fd6fa0ce0c935 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 70.0670 6.394 55 114.0547 47.76 410 144.8900 45.84 393 145.8920 10.78 92 161.8925 116.5 999 162.0589 24.13 207 162.8924 16.76 144 //