ACCESSION: MSBNK-Keio_Univ-KO008931
RECORD_TITLE: Dyphylline; LC-ESI-IT; MS2; m/z: 255; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

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

PK$SPLASH: splash10-001i-0920000000-973a36ebf151db89ccdc
PK$ANNOTATION: m/z struct. num formula mass
  181.1 1 1 C7H9N4O2 181.07255
  237.1 0 1 C10H13N4O3 237.09877
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  81.2 163.37 1
  83.2 520.07 1
  84.1 3072.99 2
  87.2 39.15 1
  88.1 458.09 1
  92.0 240.41 1
  95.2 617.21 1
  96.1 3116.98 2
  97.0 109.33 1
  98.1 335.63 1
  99.1 188.73 1
  101.2 672.70 1
  102.0 36.71 1
  107.0 339.07 1
  108.0 686.94 1
  110.2 454.48 1
  114.1 438.43 1
  120.0 356.46 1
  122.1 980.33 1
  124.0 25226.19 18
  125.1 1757.76 1
  129.0 139.81 1
  134.1 1465.99 1
  136.1 14214.48 10
  137.1 1594.59 1
  139.1 316.43 1
  142.1 1077.83 1
  143.1 2303.44 2
  149.0 1036.24 1
  152.1 10099.76 7
  154.1 20029.37 14
  159.0 492.07 1
  160.1 142.73 1
  161.1 77.51 1
  162.0 4464.94 3
  168.0 177.23 1
  170.1 2583.96 2
  171.3 166.95 1
  172.1 2954.61 2
  173.1 127.99 1
  174.9 37.68 1
  180.1 1201.35 1
  181.1 1399153.66 999
  181.9 1589.25 1
  185.1 145.22 1
  187.0 177.98 1
  189.3 99.21 1
  191.2 68.83 1
  192.1 2629.15 2
  193.1 3397.73 2
  194.9 74.43 1
  198.1 20538.20 15
  199.1 279.44 1
  200.9 489.52 1
  205.2 544.05 1
  207.1 1081.98 1
  207.7 106.19 1
  209.3 366.85 1
  211.1 11073.57 8
  212.9 384.42 1
  216.1 4596.97 3
  219.1 21786.97 16
  226.0 326.40 1
  236.1 103.36 1
  237.1 311437.04 222
  237.7 43.12 1
  255.1 12110.50 9
  273.1 212.42 1
  284.2 142.21 1
  299.6 428.09 1
//