MassBank Record: MSBNK-Keio_Univ-KO002824
ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG
C01047
CH$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 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.
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41.300 638614.5 73
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45.100 34653.5 4
46.000 970298.0 111
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//
system version 2.2.8-SNAPSHOT