MassBank Record: PT103100

Home Search Record Index Data Privacy Imprint

(2S)-2-methylaminopropanoic acid, N-Me-DL-Ala, N-Methyl-DL-Alanine, DL-N-Methylalanine; LC-ESI-QTOF; MS2

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

ACCESSION: PT103100
RECORD_TITLE: (2S)-2-methylaminopropanoic acid, N-Me-DL-Ala, N-Methyl-DL-Alanine, DL-N-Methylalanine; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: N-Methyl-DL-Alanine
CH$NAME: N-Me-DL-Ala
CH$NAME: DL-N-Methylalanine
CH$NAME: (2S)-2-methylaminopropanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.1209999999999951114659779705107212066650390625
CH$SMILES: CC(C(=O)O)NC
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)
CH$LINK: CAS 600-21-5
CH$LINK: INCHIKEY GDFAOVXKHJXLEI-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 104.07113

PK$SPLASH: splash10-0pb9-9600000000-fe7eceb9dc8b739c5ec0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  58.0658 36.46 999
  104.0711 26.64 730
//