ACCESSION: MSBNK-Eawag-EQ01151807
RECORD_TITLE: Theobromine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-be724b7e7920bd2161cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 0.56
  43.0179 C2H3O+ 1 43.0178 1.62
  54.0341 C3H4N+ 1 54.0338 4.56
  56.0495 C3H6N+ 1 56.0495 0.02
  67.0291 C3H3N2+ 1 67.0291 0.7
  68.0369 C3H4N2+ 1 68.0369 0.42
  69.0448 C3H5N2+ 1 69.0447 0.92
  79.0292 C4H3N2+ 1 79.0291 2.08
  81.0448 C4H5N2+ 1 81.0447 0.71
  83.0604 C4H7N2+ 1 83.0604 -0.06
  94.0399 C4H4N3+ 1 94.04 -1.04
  95.0477 C4H5N3+ 1 95.0478 -0.61
  108.0559 C5H6N3+ 1 108.0556 3.01
  110.0715 C5H8N3+ 1 110.0713 2.24
  122.059 C5H6N4+ 1 122.0587 2.62
  123.0426 C5H5N3O+ 1 123.0427 -1.31
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  42.0338 663849.3 397
  43.0179 32466.3 19
  54.0341 60615.9 36
  56.0495 179411 107
  67.0291 1670028.5 999
  68.0369 215101.3 128
  69.0448 503435.8 301
  79.0292 59525.3 35
  81.0448 61054 36
  83.0604 232780.8 139
  94.0399 65703.3 39
  95.0477 54490.7 32
  108.0559 128362.4 76
  110.0715 65554.2 39
  122.059 230903 138
  123.0426 93720.1 56
//