ACCESSION: MSBNK-Keio_Univ-KO002812
RECORD_TITLE: Dyphylline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-0390000000-b965183e8f0f1617c518
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  83.200 29703.0 1
  86.200 455446.0 11
  94.700 14851.5 1
  96.100 39604.0 1
  99.000 34653.5 1
  102.400 19802.0 1
  104.000 69307.0 2
  104.900 69307.0 2
  106.000 59406.0 1
  111.300 14851.5 1
  114.800 24752.5 1
  124.200 613862.0 15
  131.900 643565.0 15
  134.200 94059.5 2
  136.000 430693.5 10
  136.800 24752.5 1
  141.100 465347.0 11
  143.400 158416.0 4
  152.300 311881.5 8
  162.200 356436.0 9
  170.400 386139.0 9
  176.300 29703.0 1
  180.400 2009903.0 48
  181.200 13539617.5 326
  182.500 54455.5 1
  192.500 118812.0 3
  193.400 1039605.0 25
  195.200 39604.0 1
  196.200 44554.5 1
  198.400 2193071.5 53
  202.400 24752.5 1
  205.500 24752.5 1
  207.500 212871.5 5
  211.300 44554.5 1
  216.200 242574.5 6
  219.500 2856438.5 69
  237.400 10861397.0 261
  237.700 128713.0 3
  255.300 41500041.5 999
//