ACCESSION: MSBNK-Eawag-EQ363207
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-f981abb3cf2d588f83ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.86
53.0135 C2HN2+ 1 53.0134 1.05
54.0213 C2H2N2+ 1 54.0212 1.49
54.0339 C3H4N+ 1 54.0338 1.38
55.0291 C2H3N2+ 1 55.0291 1.01
56.0369 C2H4N2+ 1 56.0369 -0.17
56.0495 C3H6N+ 1 56.0495 0.97
57.0448 C2H5N2+ 1 57.0447 1.32
58.0288 C2H4NO+ 1 58.0287 1.38
66.0213 C3H2N2+ 1 66.0212 0.61
67.0291 C3H3N2+ 1 67.0291 0.83
68.0131 C3H2NO+ 1 68.0131 0.29
68.037 C3H4N2+ 1 68.0369 0.89
69.0448 C3H5N2+ 1 69.0447 0.8
70.0288 C3H4NO+ 1 70.0287 1.43
79.0291 C4H3N2+ 1 79.0291 -0.18
80.0131 C4H2NO+ 1 80.0131 0.62
81.0322 C3H3N3+ 1 81.0321 0.76
81.0448 C4H5N2+ 1 81.0447 0.68
82.0162 C3H2N2O+ 1 82.0162 0.93
83.0241 C3H3N2O+ 1 83.024 0.85
93.0448 C5H5N2+ 1 93.0447 1.24
94.0401 C4H4N3+ 1 94.04 1.24
95.0241 C4H3N2O+ 1 95.024 1.06
96.0557 C4H6N3+ 1 96.0556 0.9
97.0397 C4H5N2O+ 1 97.0396 1.04
106.0401 C5H4N3+ 1 106.04 1.29
108.0556 C5H6N3+ 1 108.0556 -0.5
109.0272 C4H3N3O+ 1 109.0271 1.26
113.0347 C4H5N2O2+ 1 113.0346 1.29
121.0511 C5H5N4+ 1 121.0509 2.21
122.0351 C5H4N3O+ 1 122.0349 1.82
122.0591 C5H6N4+ 1 122.0587 3.38
124.0507 C5H6N3O+ 1 124.0505 1.55
140.0455 C5H6N3O2+ 1 140.0455 0.19
142.0613 C5H8N3O2+ 1 142.0611 1.53
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
52.0182 124440.6 3
53.0135 157710.7 4
54.0213 2315396 69
54.0339 544926.8 16
55.0291 1138697 34
56.0369 39568.3 1
56.0495 156886.4 4
57.0448 316522.6 9
58.0288 123053.6 3
66.0213 165547.1 4
67.0291 2190335.5 65
68.0131 216860.9 6
68.037 1484380.8 44
69.0448 33326664 999
70.0288 122055.8 3
79.0291 266808.7 7
80.0131 202328.9 6
81.0322 55480.6 1
81.0448 1060525.9 31
82.0162 698968.2 20
83.0241 1108814.2 33
93.0448 183724.8 5
94.0401 1563668.4 46
95.0241 709781.8 21
96.0557 6516268 195
97.0397 455218.7 13
106.0401 140425.2 4
108.0556 75895.3 2
109.0272 6306620.5 189
113.0347 70992.3 2
121.0511 332173.8 9
122.0351 213774.3 6
122.0591 41066.5 1
124.0507 2807862.5 84
140.0455 160429.2 4
142.0613 71506.6 2
//
