MassBank Record: KO002410



 Aminophylline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002410
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-7900000000-b5c4010c670127e11063 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 40.700 34653.5 17 44.900 94059.5 46 45.300 44554.5 22 56.000 29703.0 15 58.100 39604.0 19 62.800 193069.5 95 69.200 227723.0 112 73.300 49505.0 24 76.900 252475.5 124 80.400 24752.5 12 81.200 59406.0 29 83.000 54455.5 27 84.900 49505.0 24 96.200 777228.5 383 107.600 29703.0 15 109.000 29703.0 15 110.300 19802.0 10 113.700 14851.5 7 123.200 19802.0 10 124.100 2029705.0 999 181.100 242574.5 119 //