ACCESSION: MSBNK-Keio_Univ-KO003358
RECORD_TITLE: N-Methyl-DL-Alanine; LC-ESI-QQ; MS2; CE:20 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$LINK: KEGG C02721
CH$LINK: NIKKAJI J130.628F
CH$LINK: PUBCHEM SID:5683
CH$LINK: INCHIKEY GDFAOVXKHJXLEI-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID30959936

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 20 V

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

PK$SPLASH: splash10-0a4i-9000000000-552276318ce1bce5caef
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  45.600 29703.0 1
  46.100 99010.0 5
  56.500 69307.0 3
  58.100 21905962.5 999
  69.100 34653.5 2
  85.900 94059.5 4
  86.900 217822.0 10
  104.200 990100.0 45
//