ACCESSION: MSBNK-Eawag-EQ363206
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-01ba-9400000000-0063418efb7894950690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.43
54.0213 C2H2N2+ 1 54.0212 0.94
54.0339 C3H4N+ 1 54.0338 1.19
55.0291 C2H3N2+ 1 55.0291 0.46
56.0496 C3H6N+ 1 56.0495 1.33
57.0448 C2H5N2+ 1 57.0447 2.2
67.0291 C3H3N2+ 1 67.0291 0.98
68.037 C3H4N2+ 1 68.0369 1.04
69.0448 C3H5N2+ 1 69.0447 0.66
70.0287 C3H4NO+ 1 70.0287 0
79.0291 C4H3N2+ 1 79.0291 0.45
80.0131 C4H2NO+ 1 80.0131 0.62
81.0448 C4H5N2+ 1 81.0447 0.68
82.0164 C3H2N2O+ 1 82.0162 2.63
83.024 C3H3N2O+ 1 83.024 0.49
93.0449 C5H5N2+ 1 93.0447 1.89
94.0401 C4H4N3+ 1 94.04 1.24
95.0241 C4H3N2O+ 1 95.024 0.85
95.0478 C4H5N3+ 1 95.0478 -0.09
96.0557 C4H6N3+ 1 96.0556 0.8
97.0398 C4H5N2O+ 1 97.0396 1.45
106.04 C5H4N3+ 1 106.04 -0.13
108.0556 C5H6N3+ 1 108.0556 0.06
109.0272 C4H3N3O+ 1 109.0271 1.16
110.0712 C5H8N3+ 1 110.0713 -0.31
113.0347 C4H5N2O2+ 1 113.0346 1.38
120.0557 C6H6N3+ 1 120.0556 0.64
121.0509 C5H5N4+ 1 121.0509 0.31
122.035 C5H4N3O+ 1 122.0349 0.92
122.0588 C5H6N4+ 1 122.0587 0.92
124.0507 C5H6N3O+ 1 124.0505 1.3
137.0823 C6H9N4+ 1 137.0822 1.29
140.0456 C5H6N3O2+ 1 140.0455 1.05
142.0613 C5H8N3O2+ 1 142.0611 1.46
149.0458 C6H5N4O+ 1 149.0458 0.15
181.0721 C7H9N4O2+ 1 181.072 0.65
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
52.0183 82011.2 1
54.0213 325668.8 6
54.0339 342139.2 6
55.0291 557619.3 11
56.0496 70181.4 1
57.0448 134557.4 2
67.0291 815597.8 16
68.037 893922.4 18
69.0448 48928352 999
70.0287 228978.8 4
79.0291 179287.5 3
80.0131 339789.1 6
81.0448 1039893.6 21
82.0164 50660.7 1
83.024 3875987.5 79
93.0449 368531.3 7
94.0401 1799109.6 36
95.0241 1128571 23
95.0478 138600.3 2
96.0557 37904972 773
97.0398 1880349.9 38
106.04 215723.8 4
108.0556 422447.2 8
109.0272 5051252 103
110.0712 206603.4 4
113.0347 182537.8 3
120.0557 201702.8 4
121.0509 282891.4 5
122.035 733502.7 14
122.0588 290349 5
124.0507 43202192 882
137.0823 141549.6 2
140.0456 542252.1 11
142.0613 1435345.8 29
149.0458 193094.9 3
181.0721 996321.4 20
//
