ACCESSION: MSBNK-Keio_Univ-KO002813
RECORD_TITLE: Dyphylline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0910000000-65b3ffefd28585f62d32
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  38.900 29703.0 2
  57.300 727723.5 37
  59.300 49505.0 3
  69.100 84158.5 4
  74.900 34653.5 2
  78.200 14851.5 1
  81.400 64356.5 3
  83.300 49505.0 3
  84.200 1841586.0 93
  86.200 995050.5 50
  87.200 34653.5 2
  93.300 54455.5 3
  96.000 301980.5 15
  97.800 59406.0 3
  99.100 108911.0 6
  102.100 975248.5 49
  106.200 222772.5 11
  106.900 405941.0 21
  108.000 158416.0 8
  109.200 133663.5 7
  110.100 133663.5 7
  111.900 44554.5 2
  114.400 19802.0 1
  120.200 163366.5 8
  122.200 64356.5 3
  123.000 44554.5 2
  124.200 4069311.0 206
  125.200 1301981.5 66
  134.000 1094060.5 55
  136.300 1049506.0 53
  137.200 584159.0 30
  141.400 183168.5 9
  143.300 3168320.0 160
  146.100 29703.0 2
  149.100 59406.0 3
  152.300 2128715.0 108
  154.400 89109.0 5
  162.200 2158418.0 109
  170.200 2420794.5 123
  180.300 2564359.0 130
  181.200 19732693.0 999
  192.300 336634.0 17
  193.400 1816833.5 92
  198.300 2410893.5 122
  207.200 415842.0 21
  211.400 69307.0 4
  216.600 202970.5 10
  219.300 1485150.0 75
  237.200 1435645.0 73
  255.300 1816833.5 92
//