ACCESSION: MSBNK-Keio_Univ-KO002822
RECORD_TITLE: N-Ethylglutamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-9100000000-c68d3e3853f38b6441eb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  39.300 84158.5 1
  41.000 193069.5 2
  44.000 128713.0 1
  44.400 29703.0 1
  46.000 7490106.5 84
  56.300 1648516.5 18
  57.200 138614.0 2
  58.000 44554.5 1
  60.900 19802.0 1
  62.800 74257.5 1
  67.900 84158.5 1
  69.000 797030.5 9
  69.900 128713.0 1
  70.900 24752.5 1
  72.100 1900992.0 21
  73.800 69307.0 1
  75.700 49505.0 1
  80.900 64356.5 1
  83.300 737624.5 8
  84.100 89232762.5 999
  85.100 3683172.0 41
  87.000 257426.0 3
  88.200 128713.0 1
  94.100 74257.5 1
  95.000 222772.5 2
  96.400 29703.0 1
  102.000 1693071.0 19
  105.000 44554.5 1
  111.000 1000001.0 11
  112.200 1079209.0 12
  113.300 79208.0 1
  116.400 29703.0 1
  119.300 39604.0 1
  129.000 831684.0 9
  130.200 3163369.5 35
  132.600 19802.0 1
  140.000 118812.0 1
  142.300 19802.0 1
  146.400 108911.0 1
  158.300 5811887.0 65
//