MassBank Record: KO002409

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Aminophylline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID5021336
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: KEGG C06822
CH$LINK: PUBCHEM SID:9040

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.
  39.1 24752.5 7.0
  41.3 29703.0 9.0
  55.2 79208.0 23.0
  58.4 34653.5 10.0
  59.3 24752.5 7.0
  61.9 34653.5 10.0
  62.8 653466.0 189.0
  73.2 74257.5 21.0
  73.8 49505.0 14.0
  76.9 633664.0 183.0
  80.8 168317.0 49.0
  84.0 29703.0 9.0
  84.5 64356.5 19.0
  89.1 217822.0 63.0
  90.2 163366.0 47.0
  95.9 108911.0 31.0
  99.3 29703.0 9.0
  101.1 94059.5 27.0
  101.9 198020.0 57.0
  107.1 123762.0 36.0
  108.0 84158.5 24.0
  109.9 34653.5 10.0
  113.8 9901.0 3.0
  118.7 9901.0 3.0
  120.3 59406.0 17.0
  120.5 14851.5 4.0
  121.1 24752.5 7.0
  124.2 1336640.0 386.0
  149.1 24752.5 7.0
  163.2 29703.0 9.0
  164.1 168317.0 49.0
  181.1 3455450.0 999.0
//