MassBank Record: KO000314



 Aminophylline; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000314
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-05ru-9400000000-dde4775588d52c83806f PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 26.100 29703.0 1 38.000 445545.0 17 39.900 123762.5 5 42.000 475248.0 18 51.900 193069.5 7 54.900 1178219.0 44 63.800 69307.0 3 65.200 698020.5 26 66.100 20485169.0 764 67.000 2841587.0 106 68.300 168317.0 6 69.100 29703.0 1 79.000 26792106.0 999 80.300 153465.5 6 81.500 108911.0 4 89.200 29703.0 1 89.400 9901.0 1 91.100 69307.0 3 92.200 5326738.0 199 94.200 11133674.5 415 95.100 227723.0 8 97.200 84158.5 3 105.800 34653.5 1 107.000 14757440.5 550 108.000 702971.0 26 109.000 1113862.5 42 119.900 950496.0 35 120.900 202970.5 8 122.100 4801985.0 179 134.100 153465.5 6 134.900 13698033.5 511 136.300 554456.0 21 163.900 1658417.5 62 178.900 54455.5 2 //