MassBank Record: KO001907



 Theophylline; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001907
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-070l-4900000000-983504ecebbfb75b5084 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 42.000 29703.0 6 51.700 14851.5 3 66.200 1500001.5 290 66.900 326733.0 63 67.800 44554.5 9 79.300 3410894.5 659 92.200 603961.0 117 94.200 3767330.5 728 96.700 59406.0 11 106.900 3267330.0 631 109.200 529703.5 102 120.000 247525.0 48 121.000 153465.5 30 122.200 4440598.5 858 135.000 5173272.5 999 136.100 509901.5 98 163.900 3232676.5 624 179.100 267327.0 52 //