ACCESSION: MSBNK-Keio_Univ-KO002982
RECORD_TITLE: Glu-Glu; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G043

CH$NAME: Glu-Glu
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₂O₇
CH$EXACT_MASS: 276.09575
CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
CH$LINK: CAS 3929-61-1
CH$LINK: KEGG C01425
CH$LINK: NIKKAJI J364.668H
CH$LINK: PUBCHEM SID:4610
CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9200000000-1924a30bdae0cae6ba01
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  43.100 24752.5 1
  56.200 306931.0 18
  57.100 54455.5 3
  62.700 49505.0 3
  69.300 331683.5 20
  84.000 16742591.0 999
  85.000 341584.5 20
  93.100 24752.5 1
  102.000 2490101.5 149
  105.200 94059.5 6
  111.900 39604.0 2
  114.300 39604.0 2
  118.200 14851.5 1
  123.000 9901.0 1
  128.800 69307.0 4
  130.200 1717823.5 102
  130.800 59406.0 4
  138.900 19802.0 1
  147.200 29703.0 2
  148.300 306931.0 18
  166.900 44554.5 3
//