ACCESSION: MSBNK-Keio_Univ-KO003452
RECORD_TITLE: N-Methylglutamic acid; LC-ESI-QQ; MS2; CE:10 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-glutamic acid
CH$NAME: N-Methyl-L-glutamate
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-000b100afdb47d44de15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.800 9901.0 1
  54.000 237624.0 5
  69.300 19802.0 1
  75.200 44554.5 1
  82.900 34653.5 1
  85.100 84158.5 2
  88.100 19802.0 1
  88.800 84158.5 2
  98.100 1039605.0 22
  99.100 118812.0 3
  101.700 79208.0 2
  102.400 39604.0 1
  105.800 19802.0 1
  107.900 79208.0 2
  109.100 108911.0 2
  111.100 99010.0 2
  113.000 69307.0 1
  116.300 2648517.5 57
  127.200 1128714.0 24
  130.300 94059.5 2
  130.900 108911.0 2
  144.200 6341590.5 136
  145.100 7970305.0 171
  162.200 46504997.0 999
//