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.
  28.900 29703.0 3
  39.000 59406.0 7
  41.300 638614.5 73
  44.000 242574.5 28
  45.100 34653.5 4
  46.000 970298.0 111
  55.300 39604.0 5
  56.100 5049510.0 576
  57.100 108911.0 12
  62.600 9901.0 1
  66.000 103960.5 12
  66.200 44554.5 5
  68.700 54455.5 6
  70.200 44554.5 5
  72.000 99010.0 11
  73.700 74257.5 8
  76.900 14851.5 2
  82.400 24752.5 3
  83.100 282178.5 32
  84.200 8757434.5 999
  84.900 198020.0 23
  94.100 49505.0 6
  100.400 9901.0 1
//