ACCESSION: MSBNK-Eawag-EQ01151806
RECORD_TITLE: Theobromine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11518
CH$NAME: Theobromine
CH$NAME: 3,7-dimethylpurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.0647255
CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
CH$LINK: CHEBI
28946
CH$LINK: PUBCHEM
CID:5429
CH$LINK: INCHIKEY
YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5236
AC$INSTRUMENT: Exploris 240 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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206
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 2.049 min
MS$FOCUSED_ION: BASE_PEAK 256.9599
MS$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 3.15.1
PK$SPLASH: splash10-014i-9600000000-c7a7d2b09ecf096b4006
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
42.0339 C2H4N+ 1 42.0338 1.1
54.0339 C3H4N+ 1 54.0338 2.16
56.0495 C3H6N+ 1 56.0495 -0.11
67.0291 C3H3N2+ 1 67.0291 0.47
68.0371 C3H4N2+ 1 68.0369 2.55
69.0448 C3H5N2+ 1 69.0447 0.92
79.0291 C4H3N2+ 1 79.0291 0.82
81.0451 C4H5N2+ 1 81.0447 4.47
83.0604 C4H7N2+ 1 83.0604 0.77
94.04 C4H4N3+ 1 94.04 0.75
96.0557 C4H6N3+ 1 96.0556 0.29
108.0557 C5H6N3+ 1 108.0556 0.68
109.0397 C5H5N2O+ 1 109.0396 0.33
110.0714 C5H8N3+ 1 110.0713 0.99
113.0348 C4H5N2O2+ 1 113.0346 1.92
122.0588 C5H6N4+ 1 122.0587 0.55
123.0427 C5H5N3O+ 1 123.0427 -0.19
135.0665 C6H7N4+ 1 135.0665 -0.22
137.0823 C6H9N4+ 1 137.0822 0.82
138.0662 C6H8N3O+ 1 138.0662 -0.01
163.0615 C7H7N4O+ 1 163.0614 0.62
181.0724 C7H9N4O2+ 1 181.072 2.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
42.0339 446365.4 328
54.0339 26999 19
56.0495 122117.9 89
67.0291 1356424.6 999
68.0371 22402.9 16
69.0448 682954.3 502
79.0291 53940.5 39
81.0451 41245.5 30
83.0604 341287.2 251
94.04 96000.9 70
96.0557 120607.6 88
108.0557 483584.5 356
109.0397 58857.4 43
110.0714 370045.3 272
113.0348 58476.2 43
122.0588 473174.6 348
123.0427 149071 109
135.0665 184199.2 135
137.0823 126646.4 93
138.0662 325038.7 239
163.0615 209106.4 154
181.0724 124407.2 91
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