MassBank Record: KO001906



 Theophylline; 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: KO001906
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T029

CH$NAME: Theophylline CH$NAME: 1,3-Dimethylxanthine 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: CAS 58-55-9 CH$LINK: CHEBI 28177 CH$LINK: CHEMPDB TEP CH$LINK: KEGG C07130 CH$LINK: NIKKAJI J2.333G CH$LINK: PUBCHEM SID:9340
AC$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$SPLASH: splash10-03k9-0900000000-65a6897d72954e875b00 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 45.300 9901.0 1 58.800 44554.5 3 66.000 148515.0 9 67.000 108911.0 6 79.100 856436.5 50 92.400 158416.0 9 92.700 24752.5 1 94.100 2425745.0 142 94.800 44554.5 3 97.000 69307.0 4 107.200 549505.5 32 107.900 128713.0 8 109.200 301980.5 18 119.100 44554.5 3 120.300 133663.5 8 121.000 188119.0 11 121.900 12678230.5 742 134.400 84158.5 5 134.900 3188122.0 186 136.200 707921.5 41 137.000 44554.5 3 146.900 19802.0 1 151.300 34653.5 2 164.200 17079225.0 999 179.100 7950503.0 465 //