ACCESSION: MSBNK-Keio_Univ-KO000702
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0089-9000000000-cd51416fce1d90ca5a32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.200 74257.5 227
  42.300 128713.0 394
  44.100 39604.0 121
  54.100 54455.5 167
  58.300 198020.0 605
  58.800 39604.0 121
  68.800 19802.0 61
  72.300 94059.5 288
  73.800 237624.0 727
  81.200 19802.0 61
  82.000 202970.5 621
  84.200 326733.0 999
  86.100 252475.5 772
  99.300 59406.0 182
  100.300 69307.0 212
  109.000 14851.5 45
  125.300 79208.0 242
  125.900 19802.0 61
//