ACCESSION: MSBNK-Keio_Univ-KO001434
RECORD_TITLE: N-Methylglutamic acid; LC-ESI-QQ; MS2; CE:30 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 M067

CH$NAME: N-Methylglutamate
CH$NAME: N-Methyl-L-glutamate
CH$NAME: N-Methyl-L-glutamic acid
CH$NAME: N-Methylglutamic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₁NO₄
CH$EXACT_MASS: 161.06881
CH$SMILES: CN[C@@H](CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
CH$LINK: CHEBI 16440
CH$LINK: KEGG C01046
CH$LINK: PUBCHEM SID:4288
CH$LINK: INCHIKEY XLBVNMSMFQMKEY-BYPYZUCNSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1900000000-51948d38ac6cd62f280a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  45.300 39604.0 18
  59.000 99010.0 45
  70.200 84158.5 38
  70.400 24752.5 11
  71.500 59406.0 27
  85.000 89109.0 40
  87.900 44554.5 20
  95.700 44554.5 20
  98.100 113861.5 51
  100.800 49505.0 22
  113.900 64356.5 29
  116.100 2212873.5 999
  142.000 589109.5 266
//