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MassBank Record: KO000702

N-Ethylglutamine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000702
RECORD_TITLE: N-Ethylglutamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0089-9000000000-cd51416fce1d90ca5a32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
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  42.300 128713.0 394
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  54.100 54455.5 167
  58.300 198020.0 605
  58.800 39604.0 121
  68.800 19802.0 61
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  109.000 14851.5 45
  125.300 79208.0 242
  125.900 19802.0 61
//

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