ACCESSION: MSBNK-Keio_Univ-KO002814
RECORD_TITLE: Dyphylline; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0089-3900000000-e0a54464bc16e628c820
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.100 94059.5 10
  43.000 24752.5 3
  44.900 74257.5 8
  45.900 133663.5 14
  56.400 39604.0 4
  57.300 1435645.0 152
  58.300 34653.5 4
  66.100 118812.0 13
  68.200 39604.0 4
  69.100 549505.5 58
  70.000 29703.0 3
  73.500 44554.5 5
  74.900 54455.5 6
  77.900 113861.5 12
  78.400 34653.5 4
  80.300 49505.0 5
  81.100 292079.5 31
  82.400 59406.0 6
  83.200 133663.5 14
  84.200 3792083.0 402
  86.100 579208.5 61
  87.300 178218.0 19
  91.400 29703.0 3
  92.400 44554.5 5
  93.300 509901.5 54
  94.900 133663.5 14
  95.900 1856437.5 197
  98.300 34653.5 4
  98.900 287129.0 30
  102.000 2222774.5 236
  105.000 69307.0 7
  106.100 247525.0 26
  107.000 1049506.0 111
  108.100 579208.5 61
  109.200 341584.5 36
  110.300 470297.5 50
  111.000 39604.0 4
  112.200 84158.5 9
  118.000 29703.0 3
  120.200 391089.5 41
  122.100 103960.5 11
  124.200 9415851.0 999
  125.200 460396.5 49
  133.500 29703.0 3
  134.000 1564358.0 166
  136.000 351485.5 37
  137.200 613862.0 65
  141.600 54455.5 6
  142.300 29703.0 3
  143.400 2485151.0 264
  147.200 69307.0 7
  148.800 59406.0 6
  150.300 69307.0 7
  152.300 475248.0 50
  162.200 762377.0 81
  163.100 59406.0 6
  165.200 14851.5 2
  170.400 415842.0 44
  179.900 49505.0 5
  181.300 4683173.0 497
  192.400 74257.5 8
  193.200 341584.5 36
  198.300 69307.0 7
  207.300 89109.0 9
  216.500 14851.5 2
  219.200 128713.0 14
  255.100 19802.0 2
//