ACCESSION: MSBNK-Keio_Univ-KO002821
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a59-4900000000-233828d22b124785b538
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  40.800 19802.0 1
  46.000 6896046.5 120
  56.500 34653.5 1
  61.000 29703.0 1
  62.900 103960.5 2
  69.200 158416.0 3
  70.800 74257.5 1
  72.000 272277.5 5
  72.500 9901.0 1
  76.300 74257.5 1
  76.900 54455.5 1
  80.600 99010.0 2
  83.100 227723.0 4
  84.100 40039644.0 696
  85.000 584159.0 10
  86.200 24752.5 1
  86.900 49505.0 1
  88.100 168317.0 3
  95.400 44554.5 1
  97.200 34653.5 1
  100.800 29703.0 1
  102.100 2039606.0 35
  111.300 1049506.0 18
  112.300 1069308.0 19
  113.700 14851.5 1
  115.100 44554.5 1
  119.000 34653.5 1
  125.000 64356.5 1
  128.900 17534671.0 305
  130.200 15856451.5 276
  138.900 19802.0 1
  140.000 267327.0 5
  146.200 212871.5 4
  157.400 717822.5 12
  158.200 57460453.5 999
  161.200 24752.5 1
  175.100 5772283.0 100
//