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MassBank Record: KO000701

N-Ethylglutamine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000701
RECORD_TITLE: N-Ethylglutamine; 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 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$LINK: KEGG C01047
CH$LINK: PUBCHEM SID:4289
CH$LINK: INCHIKEY DATAGRPVKZEWHA-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID80184817

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 30 V

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

PK$SPLASH: splash10-001i-9300000000-533425b383afd6ea8b10
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.700 14851.5 7
  41.800 79208.0 39
  54.000 19802.0 10
  56.500 49505.0 24
  58.100 237624.0 116
  59.100 54455.5 27
  68.900 29703.0 15
  69.800 19802.0 10
  71.900 158416.0 78
  74.000 1282179.5 628
  82.100 1054456.5 516
  84.300 2039606.0 999
  86.200 1321783.5 647
  97.700 44554.5 22
  99.100 980199.0 480
  100.100 326733.0 160
  100.900 94059.5 46
  108.700 24752.5 12
  110.500 34653.5 17
  112.200 301980.5 148
  125.000 485149.0 238
  125.900 158416.0 78
  126.900 693070.0 339
  128.400 173267.5 85
  129.400 133663.5 65
  155.100 747525.5 366
//

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