MassBank Record: MSBNK-Keio_Univ-KO000701
ACCESSION: MSBNK-Keio_Univ-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
//