MassBank Record: KO002409



 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: 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
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 //