ACCESSION: MSBNK-Keio_Univ-KO002823
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-001i-9000000000-1d437318f6185e9abed1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.000 54455.5 1
  41.100 727723.5 16
  43.100 39604.0 1
  44.200 529703.5 12
  46.000 4049509.0 90
  55.000 39604.0 1
  56.200 6361392.5 141
  57.300 297030.0 7
  61.400 19802.0 1
  67.900 99010.0 2
  69.000 321782.5 7
  69.900 49505.0 1
  72.000 772278.0 17
  74.100 217822.0 5
  76.000 29703.0 1
  83.200 633664.0 14
  84.100 45108956.0 999
  84.900 1831685.0 41
  87.300 49505.0 1
  90.300 29703.0 1
  91.000 29703.0 1
  94.100 39604.0 1
  95.100 89109.0 2
  102.200 237624.0 5
  106.600 19802.0 1
  111.200 277228.0 6
  112.400 212871.5 5
  112.600 59406.0 1
  119.200 39604.0 1
  129.200 19802.0 1
  130.200 113861.5 3
  146.200 29703.0 1
  158.200 123762.5 3
//