ACCESSION: MSBNK-Eawag-EQ363208
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014i-9100000000-f0fbdf55d630257724bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.43
53.0135 C2HN2+ 1 53.0134 1.24
54.0213 C2H2N2+ 1 54.0212 1.31
54.0339 C3H4N+ 1 54.0338 1.56
55.0291 C2H3N2+ 1 55.0291 1.19
57.0448 C2H5N2+ 1 57.0447 1.32
58.0288 C2H4NO+ 1 58.0287 0.69
65.0135 C3HN2+ 1 65.0134 1.78
66.0213 C3H2N2+ 1 66.0212 1.07
67.0291 C3H3N2+ 1 67.0291 0.98
68.0131 C3H2NO+ 1 68.0131 0.59
68.037 C3H4N2+ 1 68.0369 0.89
69.0448 C3H5N2+ 1 69.0447 0.8
70.0289 C3H4NO+ 1 70.0287 1.57
79.0291 C4H3N2+ 1 79.0291 0.32
80.0132 C4H2NO+ 1 80.0131 1.37
81.0084 C3HN2O+ 1 81.0083 1
81.0322 C3H3N3+ 1 81.0321 0.64
81.0448 C4H5N2+ 1 81.0447 0.68
82.0163 C3H2N2O+ 1 82.0162 1.29
83.0242 C3H3N2O+ 1 83.024 1.94
93.0449 C5H5N2+ 1 93.0447 1.46
94.0401 C4H4N3+ 1 94.04 1.13
95.0241 C4H3N2O+ 1 95.024 1.48
96.0557 C4H6N3+ 1 96.0556 0.8
97.0398 C4H5N2O+ 1 97.0396 2.07
109.0272 C4H3N3O+ 1 109.0271 1.35
121.0509 C5H5N4+ 1 121.0509 0.56
124.0509 C5H6N3O+ 1 124.0505 3.08
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
52.0183 269827.9 23
53.0135 65254.6 5
54.0213 3550004.5 305
54.0339 463516.2 39
55.0291 1049934.2 90
57.0448 613185.9 52
58.0288 66870.7 5
65.0135 29542.3 2
66.0213 419742.1 36
67.0291 2170212.2 186
68.0131 202041.8 17
68.037 1076635.9 92
69.0448 11605405 999
70.0289 42845.7 3
79.0291 118249.6 10
80.0132 112944.5 9
81.0084 71299.8 6
81.0322 40801.3 3
81.0448 365220.1 31
82.0163 665671.9 57
83.0242 56589.2 4
93.0449 31394.3 2
94.0401 821649.9 70
95.0241 203048.3 17
96.0557 573258.6 49
97.0398 36390.7 3
109.0272 2380391.5 204
121.0509 212073.1 18
124.0509 187364 16
//
