ACCESSION: MSBNK-Keio_Univ-KO002815
RECORD_TITLE: Dyphylline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D183

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: NIKKAJI J2.054K
CH$LINK: PUBCHEM SID:10021
CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022975

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05gj-9700000000-b192c58457f7957424f1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.300 217822.0 56
  45.100 74257.5 19
  46.000 212871.5 55
  56.300 59406.0 15
  57.300 1148516.0 296
  66.200 237624.0 61
  67.200 84158.5 22
  69.200 1183169.5 305
  73.600 24752.5 6
  78.100 173267.5 45
  80.100 198020.0 51
  81.200 663367.0 171
  83.300 178218.0 46
  84.100 1836635.5 474
  86.400 113861.5 29
  92.100 74257.5 19
  93.300 396040.0 102
  94.300 94059.5 24
  95.300 89109.0 23
  96.300 2103962.5 543
  97.000 34653.5 9
  98.900 217822.0 56
  101.900 460396.5 119
  105.800 207921.0 54
  107.400 742575.0 192
  108.200 425743.0 110
  109.400 262376.5 68
  110.200 212871.5 55
  119.900 44554.5 11
  120.300 153465.5 40
  121.300 59406.0 15
  122.300 158416.0 41
  124.000 3871291.0 999
  125.100 113861.5 29
  126.800 14851.5 4
  134.200 272277.5 70
  135.900 59406.0 15
  137.000 89109.0 23
  141.800 29703.0 8
  143.100 346535.0 89
  147.200 128713.0 33
  162.400 39604.0 10
  181.200 450495.5 116
//