ACCESSION: MSBNK-Keio_Univ-KO002408
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-1900000000-e67ff7ef9a955b90eb3f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  54.900 44554.5 5
  59.100 79208.0 8
  63.000 668317.5 68
  72.900 321782.5 33
  77.200 455446.0 47
  80.700 153465.5 16
  83.300 49505.0 5
  91.000 232673.5 24
  98.700 59406.0 6
  99.800 34653.5 4
  101.300 29703.0 3
  102.100 64356.5 7
  104.600 39604.0 4
  107.300 103960.5 11
  108.100 89109.0 9
  108.700 24752.5 3
  112.900 49505.0 5
  114.000 29703.0 3
  116.700 39604.0 4
  117.500 14851.5 2
  120.100 297030.0 30
  121.000 2014853.5 206
  123.100 133663.5 14
  131.000 79208.0 8
  145.000 54455.5 6
  147.200 39604.0 4
  149.200 267327.0 27
  163.100 252475.5 26
  164.200 2168319.0 222
  181.200 9772287.0 999
//