ACCESSION: MSBNK-Keio_Univ-KO003455
RECORD_TITLE: N-Methylglutamic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dj-9100000000-1ff447da2161f69251b7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.100 232673.5 48
  42.200 257426.0 53
  43.300 39604.0 8
  55.000 84158.5 17
  57.200 118812.0 25
  58.000 44554.5 9
  66.600 24752.5 5
  67.300 59406.0 12
  68.000 237624.0 49
  69.200 163366.5 34
  70.000 4821787.0 999
  71.100 297030.0 62
  73.100 29703.0 6
  80.300 103960.5 22
  81.000 89109.0 18
  83.200 34653.5 7
  85.100 272277.5 56
  91.700 49505.0 10
  97.900 3663370.0 759
  99.100 831684.0 172
  100.100 108911.0 23
  112.400 183168.5 38
  113.200 886139.5 184
  114.000 24752.5 5
  115.600 14851.5 3
  125.900 59406.0 12
  143.800 99010.0 21
//