ACCESSION: MSBNK-Keio_Univ-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$EXACT_MASS: 254.10150
CH$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$LINK: KEGG C07819
CH$LINK: PUBCHEM 10021
CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022975

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 23.54 13
  74.2 9.15 5
  83.0 13.23 7
  88.1 10.00 6
  90.1 16.23 9
  93.2 4.31 2
  95.2 17.54 10
  96.1 88.54 49
  97.2 6.00 3
  98.1 60.84 34
  99.0 3.77 2
  108.1 5.62 3
  109.0 1.77 1
  110.2 19.54 11
  113.0 4.31 2
  114.1 73.76 41
  119.0 1.62 1
  120.0 28.69 16
  124.1 1588.98 888
  125.1 101.68 57
  130.1 22.99 13
  133.1 4.69 3
  135.1 7.23 4
  136.1 5.92 3
  137.1 130.77 73
  138.1 2.08 1
  142.0 88.22 49
  147.1 1.77 1
  153.1 3.77 2
  155.2 18.39 10
  159.1 3.15 2
  166.9 4.31 2
  171.2 19.77 11
  181.0 38.38 21
  182.1 1788.09 999
  183.0 14.62 8
  187.1 3.39 2
  188.1 4.77 3
  198.1 10.84 6
  199.2 5.61 3
  202.2 3.31 2
  207.8 7.23 4
  208.9 9.62 5
  213.1 32.77 18
  214.1 2.08 1
  215.1 1.46 1
  218.1 7.84 4
  219.0 5.08 3
  220.2 7.85 4
  222.0 10.38 6
  225.2 19.31 11
  226.1 14.38 8
  229.0 17.15 10
  230.1 3.08 2
  243.0 6.62 4
  268.7 1.77 1
  278.9 8.00 4
//