ACCESSION: MSBNK-Keio_Univ-KO000700
RECORD_TITLE: N-Ethylglutamine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-1900000000-30f94d8454c885920222
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.300 34653.5 2
  59.100 64356.5 4
  71.800 54455.5 3
  74.000 1089110.0 62
  82.100 831684.0 47
  84.300 3173270.5 180
  84.800 89109.0 5
  86.100 801981.0 45
  91.100 49505.0 3
  97.400 24752.5 1
  97.900 158416.0 9
  99.200 742575.0 42
  100.100 188119.0 11
  100.700 148515.0 8
  101.400 24752.5 1
  109.100 74257.5 4
  110.000 74257.5 4
  111.000 74257.5 4
  112.000 658416.5 37
  125.100 306931.0 17
  126.000 252475.5 14
  126.900 3064359.5 174
  128.000 3108914.0 176
  129.200 2094061.5 119
  137.600 64356.5 4
  152.800 64356.5 4
  155.200 17613879.0 999
  173.300 7306938.0 414
//