ACCESSION: MSBNK-LCSB-LU111805
RECORD_TITLE: Theophylline; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1118
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5304
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5302
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Theophylline
CH$NAME: 1,3-dimethyl-7H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.0647
CH$SMILES: CN1C2=C(NC=N2)C(=O)N(C)C1=O
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
58-55-9
CH$LINK: CHEBI
28177
CH$LINK: KEGG
C07130
CH$LINK: PUBCHEM
CID:2153
CH$LINK: INCHIKEY
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2068
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.150 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 181.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3013121.03125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00dj-7900000000-78fba8cfc0a063bbbb65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.32
65.0386 C5H5+ 1 65.0386 0.79
67.0291 C3H3N2+ 1 67.0291 -0.06
68.0369 C3H4N2+ 1 68.0369 -0.33
69.0447 C3H5N2+ 1 69.0447 0.08
81.0448 C4H5N2+ 1 81.0447 0.88
83.024 C3H3N2O+ 1 83.024 0.39
83.0603 C4H7N2+ 1 83.0604 -1
91.0543 C7H7+ 1 91.0542 1.35
93.0336 C6H5O+ 1 93.0335 0.79
93.0448 C5H5N2+ 1 93.0447 0.93
93.0701 C7H9+ 1 93.0699 2.18
94.04 C4H4N3+ 2 94.04 0.24
95.024 C4H3N2O+ 1 95.024 0.48
95.0491 C6H7O+ 2 95.0491 0.02
96.0557 C4H6N3+ 2 96.0556 0.53
97.0397 C4H5N2O+ 1 97.0396 0.15
105.0449 C6H5N2+ 1 105.0447 1.42
108.0556 C5H6N3+ 2 108.0556 -0.03
109.0271 C4H3N3O+ 2 109.0271 0.23
110.0713 C5H8N3+ 1 110.0713 -0.01
111.0443 C6H7O2+ 2 111.0441 2.31
112.0506 C4H6N3O+ 2 112.0505 0.69
113.0346 C4H5N2O2+ 1 113.0346 0.1
120.0558 C6H6N3+ 1 120.0556 1.44
121.0286 C7H5O2+ 2 121.0284 1.29
121.0398 C6H5N2O+ 1 121.0396 1.26
121.0509 C5H5N4+ 2 121.0509 0.29
122.0588 C5H6N4+ 2 122.0587 1.14
124.0506 C5H6N3O+ 2 124.0505 0.86
126.0662 C5H8N3O+ 1 126.0662 0.24
133.0285 C6H3N3O+ 1 133.0271 10.59
135.0443 C6H5N3O+ 1 135.0427 11.39
137.0822 C6H9N4+ 1 137.0822 0.54
139.0626 C7H9NO2+ 2 139.0628 -1.33
140.0456 C5H6N3O2+ 1 140.0455 1.36
142.0612 C5H8N3O2+ 1 142.0611 0.74
149.0234 C6H3N3O2+ 1 149.022 9.85
149.0454 C6H5N4O+ 1 149.0458 -2.47
163.0388 C7H5N3O2+ 1 163.0376 7.24
163.0615 C7H7N4O+ 1 163.0614 0.37
167.0558 C6H7N4O2+ 1 167.0564 -3.44
181.0721 C7H9N4O2+ 1 181.072 0.43
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
54.0338 1973.2 2
65.0386 20077.7 24
67.0291 4781.9 5
68.0369 4894.4 6
69.0447 389501.9 478
81.0448 11464.8 14
83.024 35440.3 43
83.0603 2755.5 3
91.0543 2028.8 2
93.0336 1934.2 2
93.0448 10164.4 12
93.0701 3073.4 3
94.04 24857.1 30
95.024 3894.5 4
95.0491 10519.1 12
96.0557 461765.5 566
97.0397 20376.5 25
105.0449 5522 6
108.0556 11360.2 13
109.0271 27458.3 33
110.0713 11202.2 13
111.0443 4570.7 5
112.0506 3716 4
113.0346 2259.7 2
120.0558 4948.6 6
121.0286 13228.2 16
121.0398 5448.9 6
121.0509 4115.4 5
122.0588 7051.8 8
124.0506 813801 999
126.0662 3880.1 4
133.0285 4771.6 5
135.0443 6480.2 7
137.0822 7214.7 8
139.0626 3196.6 3
140.0456 7230.3 8
142.0612 111650.1 137
149.0234 21961.9 26
149.0454 2435.2 2
163.0388 5734.7 7
163.0615 4294.3 5
167.0558 12760.8 15
181.0721 63648.1 78
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