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
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71.900 158416.0 78
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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
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108.700 24752.5 12
110.500 34653.5 17
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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
//
system version 2.2.8-SNAPSHOT