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MassBank Record: KO000052

N-Acetyl-L-glutamic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000052
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-000i-0900000000-1f9f80a37aa4e37ee878
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.800 99010.0 1
  100.200 108911.0 1
  102.100 465347.0 4
  125.700 108911.0 1
  127.300 133663.5 1
  128.100 5292084.5 49
  144.200 1613863.0 15
  146.300 198020.0 2
  151.900 618812.5 6
  155.200 207921.0 2
  170.200 7539611.5 69
  188.400 108737732.5 999
//

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