MassBank Record: KO000312



 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: KO000312
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$SMILES: CN(C(=O)1)C(=O)c(n2)c(nc2)N(C)1 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03k9-0900000000-024b4b169aaa17d8a74e PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 65.600 202970.5 1 66.100 1103961.5 8 66.900 722773.0 5 68.100 178218.0 1 79.100 6797036.5 48 84.900 19802.0 1 91.200 64356.5 1 91.900 886139.5 6 92.800 89109.0 1 94.200 20802001.0 147 94.800 123762.5 1 97.100 287129.0 2 107.300 4193073.5 30 109.300 2995052.5 21 117.100 34653.5 1 120.000 1178219.0 8 122.100 105772383.0 746 134.400 663367.0 5 135.100 27613889.0 195 136.100 5460401.5 39 140.400 138614.0 1 161.800 34653.5 1 164.100 141658557.5 999 177.000 54455.5 1 178.100 128713.0 1 179.200 63143627.5 445 //