MassBank Record: MSBNK-Keio_Univ-KO000702
ACCESSION: MSBNK-Keio_Univ-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.
41.200 74257.5 227
42.300 128713.0 394
44.100 39604.0 121
54.100 54455.5 167
58.300 198020.0 605
58.800 39604.0 121
68.800 19802.0 61
72.300 94059.5 288
73.800 237624.0 727
81.200 19802.0 61
82.000 202970.5 621
84.200 326733.0 999
86.100 252475.5 772
99.300 59406.0 182
100.300 69307.0 212
109.000 14851.5 45
125.300 79208.0 242
125.900 19802.0 61
//