MassBank Record: KO002085

Home Search Record Index Data Privacy Imprint

N-Acetyl-L-glutamic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002085
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: 189.0637199999999893407220952212810516357421875
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: COMPTOX DTXSID3046534
CH$LINK: INCHIKEY RFMMMVDNIPUKGG-YFKPBYRVSA-N
CH$LINK: KEGG C00624
CH$LINK: NIKKAJI J37.497K
CH$LINK: PUBCHEM SID:3897

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 30 V

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

PK$SPLASH: splash10-001i-9300000000-b379a6e4d794e810c478
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  42.900 227723.0 20
  56.000 118812.0 10
  67.100 84158.5 7
  68.800 49505.0 4
  71.100 39604.0 3
  81.300 39604.0 3
  83.400 59406.0 5
  84.100 11594071.0 999
  84.900 198020.0 17
  95.400 123762.5 11
  97.900 34653.5 3
  101.800 2089111.0 180
  109.200 64356.5 6
  119.400 19802.0 2
  119.800 9901.0 1
  130.100 2361388.5 203
  137.000 14851.5 1
  148.200 89109.0 8
  190.100 44554.5 4
//