ACCESSION: MSBNK-Keio_Univ-KO002409
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-3900000000-1870952d98dbba22ace8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  39.100 24752.5 7
  41.300 29703.0 9
  55.200 79208.0 23
  58.400 34653.5 10
  59.300 24752.5 7
  61.900 34653.5 10
  62.800 653466.0 189
  73.200 74257.5 21
  73.800 49505.0 14
  76.900 633664.0 183
  80.800 168317.0 49
  84.000 29703.0 9
  84.500 64356.5 19
  89.100 217822.0 63
  90.200 163366.5 47
  95.900 108911.0 31
  99.300 29703.0 9
  101.100 94059.5 27
  101.900 198020.0 57
  107.100 123762.5 36
  108.000 84158.5 24
  109.900 34653.5 10
  113.800 9901.0 3
  118.700 9901.0 3
  120.300 59406.0 17
  120.500 14851.5 4
  121.100 24752.5 7
  124.200 1336635.0 386
  149.100 24752.5 7
  163.200 29703.0 9
  164.100 168317.0 49
  181.100 3455449.0 999
//