MassBank Record: KO000700

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N-Ethylglutamine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000700
RECORD_TITLE: N-Ethylglutamine; 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 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: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-1900000000-30f94d8454c885920222
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.3 34653.5 2.0
  59.1 64356.5 4.0
  71.8 54455.5 3.0
  74.0 1089110.0 62.0
  82.1 831684.0 47.0
  84.3 3173270.0 180.0
  84.8 89109.0 5.0
  86.1 801981.0 45.0
  91.1 49505.0 3.0
  97.4 24752.5 1.0
  97.9 158416.0 9.0
  99.2 742575.0 42.0
  100.1 188119.0 11.0
  100.7 148515.0 8.0
  101.4 24752.5 1.0
  109.1 74257.5 4.0
  110.0 74257.5 4.0
  111.0 74257.5 4.0
  112.0 658416.0 37.0
  125.1 306931.0 17.0
  126.0 252476.0 14.0
  126.9 3064360.0 174.0
  128.0 3108910.0 176.0
  129.2 2094060.0 119.0
  137.6 64356.5 4.0
  152.8 64356.5 4.0
  155.2 1.76139E7 999.0
  173.3 7306940.0 414.0
//