ACCESSION: MSBNK-Keio_Univ-KO000884
RECORD_TITLE: Glu-Glu; LC-ESI-QQ; MS2; CE:20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0960000000-728dc6f8611998438e9f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  59.000 1242575.5 68
  81.900 24752.5 1
  84.200 29703.0 2
  99.100 39604.0 2
  100.100 59406.0 3
  101.600 113861.5 6
  102.000 643565.0 35
  109.200 148515.0 8
  110.200 29703.0 2
  110.900 495050.0 27
  126.700 455446.0 25
  127.900 18326751.0 999
  128.600 455446.0 25
  141.000 59406.0 3
  143.300 34653.5 2
  146.100 11851497.0 646
  148.700 54455.5 3
  151.400 133663.5 7
  168.900 410891.5 22
  187.400 49505.0 3
  193.100 371287.5 20
  195.500 529703.5 29
  201.700 49505.0 3
  213.400 1094060.5 60
  231.100 287129.0 16
  239.300 2163368.5 118
  242.500 59406.0 3
  257.200 4990104.0 272
  275.200 15297045.0 834
//