ACCESSION: MSBNK-Keio_Univ-KO000053
RECORD_TITLE: N-Acetyl-L-glutamic acid; 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 A031

CH$NAME: N-Acetylglutamate
CH$NAME: N-Acetyl-L-glutamate
CH$NAME: N-Acetyl-L-glutamic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₁NO₅
CH$EXACT_MASS: 189.06372
CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
CH$LINK: CAS 1188-37-0
CH$LINK: CHEBI 17533
CH$LINK: CHEMPDB NLG
CH$LINK: KEGG C00624
CH$LINK: NIKKAJI J37.497K
CH$LINK: PUBCHEM SID:3897
CH$LINK: INCHIKEY RFMMMVDNIPUKGG-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID3046534

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 188
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fb9-0900000000-5423b76f7eb4b2a17fac
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.300 59406.0 2
  56.200 94059.5 4
  58.000 549505.5 22
  59.200 2554458.0 104
  72.800 44554.5 2
  74.200 99010.0 4
  82.100 54455.5 2
  84.300 490099.5 20
  85.200 163366.5 7
  97.900 158416.0 6
  100.000 6242580.5 253
  100.800 44554.5 2
  102.100 19856455.5 806
  115.900 44554.5 2
  126.200 2475250.0 100
  126.800 29703.0 1
  128.100 24613886.0 999
  144.200 9108920.0 370
  146.100 2470299.5 100
  155.400 143564.5 6
  170.300 5237629.0 213
  188.300 6173273.5 251
//