ACCESSION: MSBNK-Keio_Univ-KO000314
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-05ru-9400000000-dde4775588d52c83806f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  26.100 29703.0 1
  38.000 445545.0 17
  39.900 123762.5 5
  42.000 475248.0 18
  51.900 193069.5 7
  54.900 1178219.0 44
  63.800 69307.0 3
  65.200 698020.5 26
  66.100 20485169.0 764
  67.000 2841587.0 106
  68.300 168317.0 6
  69.100 29703.0 1
  79.000 26792106.0 999
  80.300 153465.5 6
  81.500 108911.0 4
  89.200 29703.0 1
  89.400 9901.0 1
  91.100 69307.0 3
  92.200 5326738.0 199
  94.200 11133674.5 415
  95.100 227723.0 8
  97.200 84158.5 3
  105.800 34653.5 1
  107.000 14757440.5 550
  108.000 702971.0 26
  109.000 1113862.5 42
  119.900 950496.0 35
  120.900 202970.5 8
  122.100 4801985.0 179
  134.100 153465.5 6
  134.900 13698033.5 511
  136.300 554456.0 21
  163.900 1658417.5 62
  178.900 54455.5 2
//