ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C01046
CH$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 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.
  41.000 94059.5 5
  55.300 69307.0 4
  57.100 74257.5 4
  57.400 14851.5 1
  66.900 118812.0 7
  68.200 356436.0 20
  69.000 143564.5 8
  70.200 3831687.0 216
  71.000 173267.5 10
  74.000 34653.5 2
  78.800 34653.5 2
  80.200 173267.5 10
  81.000 153465.5 9
  83.000 34653.5 2
  85.100 688119.5 39
  97.900 17762394.0 999
  99.000 1866338.5 105
  102.900 14851.5 1
  109.400 49505.0 3
  112.000 29703.0 2
  113.000 1039605.0 58
  114.500 49505.0 3
  116.100 1039605.0 58
  117.300 69307.0 4
  125.900 361386.5 20
  127.000 123762.5 7
  144.100 821783.0 46
  145.000 371287.5 21
  162.000 24752.5 1
//