ACCESSION: MSBNK-Keio_Univ-KO001433
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-glutamate
CH$NAME: N-Methyl-L-glutamic acid
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kf-0900000000-4c41bb8d74f7aa140256
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.100 262376.5 15
  71.000 34653.5 2
  85.300 212871.5 12
  87.900 69307.0 4
  96.000 19802.0 1
  98.100 415842.0 24
  99.600 34653.5 2
  100.800 138614.0 8
  114.300 524753.0 30
  116.200 15158431.0 859
  141.900 17623780.0 999
  160.000 2554458.0 145
//