ACCESSION: MSBNK-Keio_Univ-KO002410
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-7900000000-b5c4010c670127e11063
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  40.700 34653.5 17
  44.900 94059.5 46
  45.300 44554.5 22
  56.000 29703.0 15
  58.100 39604.0 19
  62.800 193069.5 95
  69.200 227723.0 112
  73.300 49505.0 24
  76.900 252475.5 124
  80.400 24752.5 12
  81.200 59406.0 29
  83.000 54455.5 27
  84.900 49505.0 24
  96.200 777228.5 383
  107.600 29703.0 15
  109.000 29703.0 15
  110.300 19802.0 10
  113.700 14851.5 7
  123.200 19802.0 10
  124.100 2029705.0 999
  181.100 242574.5 119
//