ACCESSION: MSBNK-LCSB-LU111803
RECORD_TITLE: Theophylline; LC-ESI-QFT; MS2; CE: 45; 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 5313
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5311
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 2205779.984375
MS$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$SPLASH: splash10-0089-0900000000-9ebeb16460b288b9adbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 -0.36
81.0448 C4H5N2+ 1 81.0447 0.6
83.0238 C3H3N2O+ 1 83.024 -2.18
93.0448 C5H5N2+ 1 93.0447 0.93
93.0698 C7H9+ 1 93.0699 -0.77
96.0556 C4H6N3+ 2 96.0556 0.05
97.0398 C4H5N2O+ 1 97.0396 1.17
108.0557 C5H6N3+ 2 108.0556 0.32
110.0714 C5H8N3+ 1 110.0713 0.82
113.0347 C4H5N2O2+ 1 113.0346 1.05
120.0557 C6H6N3+ 1 120.0556 0.55
121.0285 C7H5O2+ 2 121.0284 0.47
124.0506 C5H6N3O+ 2 124.0505 0.43
133.0285 C6H3N3O+ 1 133.0271 10.71
135.0441 C6H5N3O+ 1 135.0427 10.26
137.0822 C6H9N4+ 1 137.0822 0.32
142.0612 C5H8N3O2+ 1 142.0611 0.63
149.0234 C6H3N3O2+ 1 149.022 9.44
163.039 C7H5N3O2+ 1 163.0376 8.55
163.0612 C7H7N4O+ 1 163.0614 -1.32
166.0483 C6H6N4O2+ 1 166.0485 -1.65
167.0559 C6H7N4O2+ 1 167.0564 -2.9
181.072 C7H9N4O2+ 1 181.072 0.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
69.0447 44943.1 33
81.0448 3262.3 2
83.0238 2776.4 2
93.0448 3706.3 2
93.0698 2365.5 1
96.0556 122765.5 90
97.0398 4679.2 3
108.0557 4400.8 3
110.0714 10134.8 7
113.0347 2170.9 1
120.0557 7079.8 5
121.0285 4518 3
124.0506 1280875.8 948
133.0285 3758.7 2
135.0441 3403.3 2
137.0822 39125.8 28
142.0612 116482 86
149.0234 73096.3 54
163.039 34422.9 25
163.0612 3845.1 2
166.0483 2970.1 2
167.0559 12303.1 9
181.072 1348602.8 999
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