ACCESSION: MSBNK-Eawag-EQ363205
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3632
CH$NAME: Theophyline
CH$NAME: Theophylline
CH$NAME: 1,3-dimethyl-7H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
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$LINK: CAS
111079-49-3
CH$LINK: CHEBI
28177
CH$LINK: KEGG
C07130
CH$LINK: PUBCHEM
CID:2153
CH$LINK: INCHIKEY
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2068
CH$LINK: COMPTOX
DTXSID5021336
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 181.0717
MS$FOCUSED_ION: PRECURSOR_M/Z 181.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-7900000000-cb3893a87548cb64cf27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 1.01
67.0291 C3H3N2+ 1 67.0291 0.23
68.0369 C3H4N2+ 1 68.0369 0.15
69.0447 C3H5N2+ 1 69.0447 0.37
79.029 C4H3N2+ 1 79.0291 -1.45
80.0131 C4H2NO+ 1 80.0131 -0.25
81.0448 C4H5N2+ 1 81.0447 0.68
83.024 C3H3N2O+ 1 83.024 0.37
93.0448 C5H5N2+ 1 93.0447 1.35
94.0401 C4H4N3+ 1 94.04 1.03
95.0241 C4H3N2O+ 1 95.024 1.38
96.0557 C4H6N3+ 1 96.0556 0.48
97.0397 C4H5N2O+ 1 97.0396 0.73
106.0402 C5H4N3+ 1 106.04 1.85
108.0557 C5H6N3+ 1 108.0556 0.34
109.0272 C4H3N3O+ 1 109.0271 0.89
110.0714 C5H8N3+ 1 110.0713 0.97
113.0347 C4H5N2O2+ 1 113.0346 1.56
120.0557 C6H6N3+ 1 120.0556 0.89
121.0511 C5H5N4+ 1 121.0509 1.71
122.035 C5H4N3O+ 1 122.0349 0.92
122.0589 C5H6N4+ 1 122.0587 1.49
124.0507 C5H6N3O+ 1 124.0505 0.98
137.0823 C6H9N4+ 1 137.0822 0.86
140.0454 C5H6N3O2+ 1 140.0455 -0.02
142.0613 C5H8N3O2+ 1 142.0611 1.25
149.0461 C6H5N4O+ 1 149.0458 2.1
167.0567 C6H7N4O2+ 1 167.0564 2.38
181.0721 C7H9N4O2+ 1 181.072 0.82
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0291 388566.9 3
67.0291 476988.8 3
68.0369 579177.9 4
69.0447 42872932 352
79.029 129023.2 1
80.0131 174182.4 1
81.0448 978400.4 8
83.024 4223684.5 34
93.0448 631114.4 5
94.0401 1196216.4 9
95.0241 823881.8 6
96.0557 58849128 483
97.0397 3146075.5 25
106.0402 166722.3 1
108.0557 843448.2 6
109.0272 2657694 21
110.0714 583452.9 4
113.0347 189919.4 1
120.0557 472674.4 3
121.0511 194541 1
122.035 497935.4 4
122.0589 481248 3
124.0507 121645080 999
137.0823 655069.2 5
140.0454 511777 4
142.0613 4079548.5 33
149.0461 305115.7 2
167.0567 140932.9 1
181.0721 9678927 79
//
