ACCESSION: MSBNK-Keio_Univ-KO008970
RECORD_TITLE: Glu-Glu; LC-ESI-IT; MS2; m/z: 277; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM 4610
CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0090000000-fa231bc2feb315abdae2
PK$ANNOTATION: m/z struct. num formula mass
  241.1 0 1 C10H13N2O5 241.08245
  259.1 0 1 C10H15N2O6 259.09301
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  77.0 3.83 1
  83.1 76.14 1
  84.1 104.17 1
  87.2 39.67 1
  91.0 35.70 1
  93.2 5.00 1
  95.1 151.67 2
  97.2 58.22 1
  102.0 6.33 1
  104.0 85.31 1
  105.1 28.33 1
  106.1 25.25 1
  107.1 69.83 1
  109.1 27.67 1
  110.2 51.78 1
  111.1 51.95 1
  113.1 15.11 1
  114.1 20.58 1
  116.9 5.75 1
  118.2 14.64 1
  119.1 42.00 1
  120.1 103.53 1
  121.2 91.06 1
  123.1 147.17 1
  125.1 48.58 1
  127.0 5.11 1
  128.1 12.06 1
  129.0 70.33 1
  130.1 315.14 3
  131.0 16.58 1
  132.1 32.94 1
  133.1 72.36 1
  135.1 66.78 1
  137.1 183.34 2
  139.1 7.36 1
  141.0 22.72 1
  145.1 50.53 1
  147.1 99.92 1
  148.0 156.59 2
  149.0 169.56 2
  151.1 149.22 1
  157.1 154.75 2
  159.1 67.84 1
  159.9 8.81 1
  161.1 303.50 3
  163.1 247.28 2
  164.2 15.22 1
  165.0 953.94 9
  166.1 16.94 1
  167.0 52.72 1
  168.1 19.53 1
  171.0 113.89 1
  171.9 24.25 1
  173.0 116.59 1
  175.1 57.47 1
  175.9 23.56 1
  177.1 148.45 1
  177.9 6.25 1
  179.1 617.12 6
  181.2 8.08 1
  183.1 433.04 4
  185.2 16.44 1
  186.1 18.31 1
  187.2 48.56 1
  189.1 179.81 2
  190.1 20.92 1
  191.1 87.64 1
  192.1 59.39 1
  193.1 225.70 2
  195.1 98.17 1
  199.2 78.81 1
  201.1 30.89 1
  202.2 22.31 1
  203.0 763.74 8
  204.1 35.11 1
  205.2 98.09 1
  206.2 56.20 1
  207.2 54.67 1
  209.2 26.03 1
  211.0 61.89 1
  213.0 344.31 3
  214.1 10.78 1
  215.1 5.42 1
  216.0 54.94 1
  217.2 323.59 3
  219.2 126.45 1
  220.1 38.39 1
  221.1 4457.69 44
  223.1 475.15 5
  226.8 5.50 1
  230.3 5.89 1
  231.2 271.03 3
  233.1 198.17 2
  234.4 93.31 1
  235.2 8402.13 83
  241.1 5428.64 54
  242.0 13.69 1
  242.9 9.14 1
  244.1 6.53 1
  245.0 252.20 2
  246.9 45.22 1
  248.1 70.67 1
  249.1 319.31 3
  249.9 3.14 1
  251.1 20.31 1
  253.1 10.25 1
  254.2 4.69 1
  257.1 18.83 1
  258.2 169.22 2
  259.1 100813.52 999
  260.1 286.06 3
  261.1 66.45 1
  261.9 12.17 1
  263.1 106.42 1
  275.1 80.42 1
  276.1 107.89 1
  277.2 2428.17 24
  278.1 56.08 1
  290.2 6.72 1
  291.0 12.78 1
  292.6 31.67 1
  296.1 10.00 1
  300.0 28.03 1
  304.0 28.86 1
  315.8 23.58 1
  318.2 3.44 1
  319.4 12.56 1
  326.6 2.75 1
//