MassBank Record: KO002824

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N-Ethylglutamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002824
RECORD_TITLE: N-Ethylglutamine; LC-ESI-QQ; MS2; CE:50 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 E005

CH$NAME: N-Ethylglutamine
CH$NAME: N5-Ethyl-L-glutamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14N2O3
CH$EXACT_MASS: 174.10044
CH$SMILES: CCNC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
CH$LINK: CHEBI 17394
CH$LINK: COMPTOX DTXSID80184817
CH$LINK: INCHIKEY DATAGRPVKZEWHA-YFKPBYRVSA-N
CH$LINK: KEGG C01047
CH$LINK: PUBCHEM SID:4289

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-9000000000-f98a061445440bd8d92f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  28.9 29703.0 3.0
  39.0 59406.0 7.0
  41.3 638614.0 73.0
  44.0 242574.0 28.0
  45.1 34653.5 4.0
  46.0 970298.0 111.0
  55.3 39604.0 5.0
  56.1 5049510.0 576.0
  57.1 108911.0 12.0
  62.6 9901.0 1.0
  66.0 103960.0 12.0
  66.2 44554.5 5.0
  68.7 54455.5 6.0
  70.2 44554.5 5.0
  72.0 99010.0 11.0
  73.7 74257.5 8.0
  76.9 14851.5 2.0
  82.4 24752.5 3.0
  83.1 282178.0 32.0
  84.2 8757430.0 999.0
  84.9 198020.0 23.0
  94.1 49505.0 6.0
  100.4 9901.0 1.0
//