MassBank Record: KO008932

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Dyphylline; LC-ESI-IT; MS3; m/z: 255/181; [M+H]+

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

ACCESSION: KO008932
RECORD_TITLE: Dyphylline; LC-ESI-IT; MS3; m/z: 255/181; [M+H]+
DATE: 2011.12.05 (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 D183
COMMENT: [MS2] KO008931

CH$NAME: Dyphylline
CH$NAME: Diprophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14N4O4
CH$EXACT_MASS: 254.1015
CH$SMILES: OCC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
CH$LINK: CAS 479-18-5
CH$LINK: COMPTOX DTXSID6022975
CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N
CH$LINK: KEGG C07819
CH$LINK: PUBCHEM 10021

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 255/181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0089-0900000000-5a8604fb6c392ecb21ce
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  69.1 23.540000915527344 13.0
  74.2 9.149999618530273 5.0
  83.0 13.229999542236328 7.0
  88.1 10.0 6.0
  90.1 16.229999542236328 9.0
  93.2 4.309999942779541 2.0
  95.2 17.540000915527344 10.0
  96.1 88.54000091552734 49.0
  97.2 6.0 3.0
  98.1 60.84000015258789 34.0
  99.0 3.7699999809265137 2.0
  108.1 5.619999885559082 3.0
  109.0 1.7699999809265137 1.0
  110.2 19.540000915527344 11.0
  113.0 4.309999942779541 2.0
  114.1 73.76000213623047 41.0
  119.0 1.6200000047683716 1.0
  120.0 28.690000534057617 16.0
  124.1 1588.97998046875 888.0
  125.1 101.68000030517578 57.0
  130.1 22.989999771118164 13.0
  133.1 4.690000057220459 3.0
  135.1 7.230000019073486 4.0
  136.1 5.920000076293945 3.0
  137.1 130.77000427246094 73.0
  138.1 2.0799999237060547 1.0
  142.0 88.22000122070312 49.0
  147.1 1.7699999809265137 1.0
  153.1 3.7699999809265137 2.0
  155.2 18.389999389648438 10.0
  159.1 3.1500000953674316 2.0
  166.9 4.309999942779541 2.0
  171.2 19.770000457763672 11.0
  181.0 38.380001068115234 21.0
  182.1 1788.0899658203125 999.0
  183.0 14.619999885559082 8.0
  187.1 3.390000104904175 2.0
  188.1 4.769999980926514 3.0
  198.1 10.84000015258789 6.0
  199.2 5.610000133514404 3.0
  202.2 3.309999942779541 2.0
  207.8 7.230000019073486 4.0
  208.9 9.619999885559082 5.0
  213.1 32.77000045776367 18.0
  214.1 2.0799999237060547 1.0
  215.1 1.4600000381469727 1.0
  218.1 7.840000152587891 4.0
  219.0 5.079999923706055 3.0
  220.2 7.849999904632568 4.0
  222.0 10.380000114440918 6.0
  225.2 19.309999465942383 11.0
  226.1 14.380000114440918 8.0
  229.0 17.149999618530273 10.0
  230.1 3.0799999237060547 2.0
  243.0 6.619999885559082 4.0
  268.7 1.7699999809265137 1.0
  278.9 8.0 4.0
//