ACCESSION: MSBNK-Keio_Univ-KO003456
RECORD_TITLE: N-Methylglutamic acid; 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 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 50 V

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

PK$SPLASH: splash10-00di-9100000000-e5d8b8d3e6a1a207c454
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  40.900 99010.0 61
  42.100 306931.0 190
  44.700 24752.5 15
  55.200 59406.0 37
  57.300 89109.0 55
  57.900 24752.5 15
  64.700 24752.5 15
  68.200 64356.5 40
  69.100 59406.0 37
  70.000 1613863.0 999
  71.000 99010.0 61
  79.800 69307.0 43
  80.900 34653.5 21
  82.900 24752.5 15
  84.900 103960.5 64
  90.500 19802.0 12
  98.000 381188.5 236
  99.000 94059.5 58
  112.200 188119.0 116
  113.100 198020.0 123
//