ACCESSION: MSBNK-Keio_Univ-KO002084
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-001i-1900000000-515b33cc5674fc8985c8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.800 64356.5 5
  67.200 69307.0 6
  71.100 84158.5 7
  83.200 19802.0 2
  83.900 2955448.5 242
  95.200 143564.5 12
  98.700 19802.0 2
  99.300 24752.5 2
  100.300 39604.0 3
  102.100 2698022.5 221
  109.400 89109.0 7
  113.300 74257.5 6
  115.700 19802.0 2
  119.900 24752.5 2
  126.100 108911.0 9
  130.200 12212883.5 999
  134.500 14851.5 1
  137.100 64356.5 5
  144.100 351485.5 29
  148.100 2024754.5 166
  154.800 163366.5 13
  190.400 168317.0 14
//