MassBank Record: KO000311



 Aminophylline; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000311
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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-bc12ce29acd02fa749b8 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 58.800 64356.5 1 78.900 94059.5 1 93.900 584159.0 1 97.300 628713.5 1 106.600 29703.0 1 108.700 89109.0 1 119.900 14851.5 1 122.100 21420813.5 50 134.800 2707923.5 6 135.800 198020.0 1 140.100 113861.5 1 162.500 59406.0 1 164.100 63064419.5 147 176.800 24752.5 1 179.200 427698447.5 999 //