ACCESSION: MSBNK-Keio_Univ-KO002083
RECORD_TITLE: N-Acetyl-L-glutamic acid; LC-ESI-QQ; MS2; CE:10 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 190
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-7b58c7204405ece93fca
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  84.300 113861.5 6
  98.800 34653.5 2
  99.800 39604.0 2
  102.100 128713.0 7
  107.300 9901.0 1
  110.000 29703.0 2
  112.900 64356.5 4
  120.100 19802.0 1
  126.300 24752.5 1
  127.200 29703.0 2
  130.200 6415848.0 355
  137.000 49505.0 3
  140.800 14851.5 1
  144.000 485149.0 27
  144.500 34653.5 2
  148.200 1168318.0 65
  155.300 277228.0 15
  162.000 14851.5 1
  172.200 6465353.0 358
  173.200 1103961.5 61
  176.000 9901.0 1
  190.300 18049523.0 999
//