ACCESSION: MSBNK-Keio_Univ-KO003453
RECORD_TITLE: N-Methylglutamic acid; 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 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 20 V

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

PK$SPLASH: splash10-0002-9800000000-f5492c9a9081f3c56202
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  36.200 44554.5 2
  43.200 34653.5 2
  45.800 19802.0 1
  57.300 49505.0 3
  66.800 59406.0 3
  68.300 29703.0 2
  69.300 44554.5 2
  70.000 361386.5 18
  71.100 242574.5 12
  80.800 138614.0 7
  82.900 64356.5 3
  85.000 782179.0 40
  86.600 24752.5 1
  89.000 103960.5 5
  90.800 29703.0 2
  92.900 44554.5 2
  98.100 19574277.0 999
  99.100 836634.5 43
  99.700 39604.0 2
  101.800 54455.5 3
  109.100 351485.5 18
  113.000 168317.0 9
  116.300 9282187.5 474
  117.300 54455.5 3
  126.200 153465.5 8
  127.200 866337.5 44
  131.200 212871.5 11
  144.100 5371292.5 274
  145.200 2623765.0 134
  162.000 2326735.0 119
//