MassBank Record: KO001905



 Theophylline; 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: KO001905
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-89e34f5158856ba33469 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.800 69307.0 1 74.600 14851.5 1 79.200 19802.0 1 93.600 69307.0 1 94.300 19802.0 1 96.800 108911.0 2 108.300 79208.0 1 120.000 39604.0 1 121.900 2930696.0 53 134.900 237624.0 4 136.000 64356.5 1 137.000 207921.0 4 139.800 39604.0 1 146.700 69307.0 1 151.100 49505.0 1 164.200 8470305.5 153 177.500 34653.5 1 178.100 29703.0 1 179.200 55262431.5 999 //