ACCESSION: MSBNK-Eawag-EQ363209
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0gb9-9000000000-fe69541c14c87da8c124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.62
53.0134 C2HN2+ 1 53.0134 0.1
54.0213 C2H2N2+ 1 54.0212 1.12
54.0339 C3H4N+ 1 54.0338 0.45
55.0291 C2H3N2+ 1 55.0291 1.19
56.0369 C2H4N2+ 1 56.0369 0.54
57.0448 C2H5N2+ 1 57.0447 0.97
65.0135 C3HN2+ 1 65.0134 0.39
66.0213 C3H2N2+ 1 66.0212 0.61
67.0291 C3H3N2+ 1 67.0291 0.83
68.0132 C3H2NO+ 1 68.0131 1.03
68.0369 C3H4N2+ 1 68.0369 0.59
69.0448 C3H5N2+ 1 69.0447 0.66
80.0132 C4H2NO+ 1 80.0131 1.12
81.0084 C3HN2O+ 1 81.0083 0.75
81.0448 C4H5N2+ 1 81.0447 0.81
82.0162 C3H2N2O+ 1 82.0162 0.19
94.0401 C4H4N3+ 1 94.04 1.24
95.0242 C4H3N2O+ 1 95.024 1.69
109.0272 C4H3N3O+ 1 109.0271 1.07
121.0509 C5H5N4+ 1 121.0509 0.39
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
52.0183 401154 119
53.0134 109337.9 32
54.0213 3250302 965
54.0339 201641 59
55.0291 892593.4 265
56.0369 47721.1 14
57.0448 458695.8 136
65.0135 57137.7 16
66.0213 407412.3 120
67.0291 1303307.8 387
68.0132 227520.2 67
68.0369 576456.9 171
69.0448 3364257.5 999
80.0132 38341 11
81.0084 251934.7 74
81.0448 64635.7 19
82.0162 231827.4 68
94.0401 296205.2 87
95.0242 62673.9 18
109.0272 400153 118
121.0509 39603.1 11
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