MassBank Record: KO003454

Home Search Record Index Data Privacy Imprint

N-Methylglutamic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003454
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-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$LINK: INCHIKEY XLBVNMSMFQMKEY-BYPYZUCNSA-N
CH$LINK: KEGG C01046
CH$LINK: PUBCHEM SID:4288

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 30 V

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

PK$SPLASH: splash10-0002-9100000000-bd08fe273639d913c18e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.0 94059.5 5.0
  55.3 69307.0 4.0
  57.1 74257.5 4.0
  57.4 14851.5 1.0
  66.9 118812.0 7.0
  68.2 356436.0 20.0
  69.0 143564.0 8.0
  70.2 3831690.0 216.0
  71.0 173268.0 10.0
  74.0 34653.5 2.0
  78.8 34653.5 2.0
  80.2 173268.0 10.0
  81.0 153466.0 9.0
  83.0 34653.5 2.0
  85.1 688120.0 39.0
  97.9 1.77624E7 999.0
  99.0 1866340.0 105.0
  102.9 14851.5 1.0
  109.4 49505.0 3.0
  112.0 29703.0 2.0
  113.0 1039600.0 58.0
  114.5 49505.0 3.0
  116.1 1039600.0 58.0
  117.3 69307.0 4.0
  125.9 361386.0 20.0
  127.0 123762.0 7.0
  144.1 821783.0 46.0
  145.0 371288.0 21.0
  162.0 24752.5 1.0
//