ACCESSION: MSBNK-Keio_Univ-KO000054
RECORD_TITLE: N-Acetyl-L-glutamic acid; 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 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 30 V

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

PK$SPLASH: splash10-0udi-2900000000-38410c884a2999611065
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.000 39604.0 2
  43.000 9901.0 1
  54.100 806931.5 47
  56.300 495050.0 29
  58.200 1480199.5 85
  59.100 3455449.0 200
  70.300 64356.5 4
  70.900 29703.0 2
  71.100 29703.0 2
  74.100 391089.5 23
  82.200 217822.0 13
  83.200 14851.5 1
  84.300 861387.0 50
  85.500 79208.0 5
  98.400 663367.0 38
  100.200 3856439.5 223
  102.000 17297047.0 999
  109.700 14851.5 1
  115.700 14851.5 1
  120.500 14851.5 1
  126.200 524753.0 30
  128.000 6440600.5 372
  144.300 480198.5 28
  145.900 519802.5 30
  188.200 39604.0 2
//