ACCESSION: MSBNK-Antwerp_Univ-METOX_P101301_EF88
RECORD_TITLE: THEOPHYLLINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1013

CH$NAME: THEOPHYLLINE
CH$NAME: 1,3-dimethyl-7H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$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$LINK: CHEMSPIDER 2068
CH$LINK: COMPTOX DTXSID5021336

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.252 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 181.0721
MS$FOCUSED_ION: PRECURSOR_M/Z 181.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1647001
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 3.4.0

PK$SPLASH: splash10-00di-6900000000-dbc0fd5bdc3b36ac4cdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0341 C2H4N+ 1 42.0338 6.54
  55.0287 C2H3N2+ 1 55.0291 -6.17
  57.0446 C2H5N2+ 1 57.0447 -2.93
  66.0326 C4H4N+ 1 66.0338 -19.12
  67.0281 C3H3N2+ 1 67.0291 -13.92
  69.0441 C3H5N2+ 1 69.0447 -9.25
  81.0445 C4H5N2+ 1 81.0447 -2.48
  82.0541 C4H6N2+ 1 82.0525 18.42
  83.0227 C3H3N2O+ 1 83.024 -14.98
  93.0437 C5H5N2+ 1 93.0447 -11
  94.0377 C4H4N3+ 1 94.04 -24.27
  96.0542 C4H6N3+ 1 96.0556 -15.14
  109.0248 C4H3N3O+ 1 109.0271 -20.76
  120.0533 C6H6N3+ 1 120.0556 -19.37
  123.0421 C5H5N3O+ 2 123.0427 -5.31
  124.0489 C5H6N3O+ 2 124.0505 -13.59
  137.0802 C6H9N4+ 1 137.0822 -14.56
  139.0358 C5H5N3O2+ 1 139.0376 -13.5
  149.0439 C6H5N4O+ 1 149.0458 -12.99
  152.0442 C6H6N3O2+ 1 152.0455 -8.08
  163.0591 C7H7N4O+ 1 163.0614 -14.56
  181.0694 C7H9N4O2+ 1 181.072 -14.15
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.0341 30249 329
  55.0287 653.3 7
  57.0446 303.5 3
  66.0326 375.7 4
  67.0281 553.6 6
  69.0441 27450.1 299
  81.0445 1529.2 16
  82.0541 170.4 1
  83.0227 2065.9 22
  93.0437 1183.6 12
  94.0377 2020.8 22
  96.0542 29232.8 318
  109.0248 2281.9 24
  120.0533 881.8 9
  123.0421 117.8 1
  124.0489 91604.5 999
  137.0802 3407.8 37
  139.0358 133 1
  149.0439 510.9 5
  152.0442 178.6 1
  163.0591 456.7 4
  181.0694 29781.5 324
//