ACCESSION: MSBNK-Keio_Univ-KO000312
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.10.25)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: Aminophylline is a mixture of theophylline with 1/2 mol of ethylenediamine. This data is actually MS2 data of theophylline.
COMMENT: KEIO_ID A237

CH$NAME: Aminophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: KEGG C06822
CH$LINK: PUBCHEM SID:9040
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03k9-0900000000-024b4b169aaa17d8a74e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.600 202970.5 1
  66.100 1103961.5 8
  66.900 722773.0 5
  68.100 178218.0 1
  79.100 6797036.5 48
  84.900 19802.0 1
  91.200 64356.5 1
  91.900 886139.5 6
  92.800 89109.0 1
  94.200 20802001.0 147
  94.800 123762.5 1
  97.100 287129.0 2
  107.300 4193073.5 30
  109.300 2995052.5 21
  117.100 34653.5 1
  120.000 1178219.0 8
  122.100 105772383.0 746
  134.400 663367.0 5
  135.100 27613889.0 195
  136.100 5460401.5 39
  140.400 138614.0 1
  161.800 34653.5 1
  164.100 141658557.5 999
  177.000 54455.5 1
  178.100 128713.0 1
  179.200 63143627.5 445
//