MassBank Record: KO003361

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N-Methyl-DL-Alanine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003361
RECORD_TITLE: N-Methyl-DL-Alanine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M028

CH$NAME: N-Methylalanine
CH$NAME: N-Methyl-L-alanine
CH$NAME: N-Methyl-DL-Alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CNC(C)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
CH$LINK: CAS 3913-67-5
CH$LINK: CHEBI 17519
CH$LINK: COMPTOX DTXSID30959936
CH$LINK: INCHIKEY GDFAOVXKHJXLEI-VKHMYHEASA-N
CH$LINK: KEGG C02721
CH$LINK: NIKKAJI J130.628F
CH$LINK: PUBCHEM SID:5683

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-19bd253569e346a52312
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.8 163366.0 314.0
  43.3 44554.5 86.0
  44.1 49505.0 95.0
  56.1 128713.0 247.0
  56.9 44554.5 86.0
  58.3 519802.0 999.0
//