ACCESSION: MSBNK-LCSB-LU111804
RECORD_TITLE: Theophylline; LC-ESI-QFT; MS2; CE: 60; 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 5303
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5301
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2423695.609375
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$SPLASH: splash10-00di-2900000000-a84d14178c15f3aa347c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.26
  69.0447 C3H5N2+ 1 69.0447 -0.59
  79.0541 C6H7+ 1 79.0542 -1.08
  81.0447 C4H5N2+ 1 81.0447 0.04
  83.024 C3H3N2O+ 1 83.024 0.12
  83.0603 C4H7N2+ 1 83.0604 -0.63
  91.0544 C7H7+ 1 91.0542 1.6
  93.0336 C6H5O+ 1 93.0335 0.79
  93.0447 C5H5N2+ 1 93.0447 0.19
  93.07 C7H9+ 1 93.0699 1.11
  94.04 C4H4N3+ 2 94.04 -0.09
  95.0241 C4H3N2O+ 1 95.024 0.96
  95.0491 C6H7O+ 2 95.0491 -0.3
  96.0556 C4H6N3+ 2 96.0556 -0.19
  97.0397 C4H5N2O+ 1 97.0396 0.46
  108.0555 C5H6N3+ 2 108.0556 -1.02
  109.0269 C4H3N3O+ 2 109.0271 -1.24
  110.0712 C5H8N3+ 1 110.0713 -0.84
  113.0345 C4H5N2O2+ 1 113.0346 -0.71
  120.0555 C6H6N3+ 1 120.0556 -1.35
  121.0285 C7H5O2+ 2 121.0284 0.66
  121.0396 C6H5N2O+ 1 121.0396 -0.63
  122.059 C5H6N4+ 2 122.0587 2.45
  124.0506 C5H6N3O+ 2 124.0505 0.25
  133.0283 C6H3N3O+ 1 133.0271 9.44
  135.044 C6H5N3O+ 1 135.0427 9.81
  137.0822 C6H9N4+ 1 137.0822 0.1
  140.0456 C5H6N3O2+ 1 140.0455 1.03
  142.0612 C5H8N3O2+ 1 142.0611 0.42
  149.0234 C6H3N3O2+ 1 149.022 9.44
  149.0455 C6H5N4O+ 1 149.0458 -2.17
  163.0389 C7H5N3O2+ 1 163.0376 7.7
  163.0615 C7H7N4O+ 1 163.0614 0.09
  166.0486 C6H6N4O2+ 1 166.0485 0.56
  167.056 C6H7N4O2+ 1 167.0564 -2.07
  181.072 C7H9N4O2+ 1 181.072 0.01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0386 5311.1 4
  69.0447 189340.8 144
  79.0541 3601.4 2
  81.0447 5580.7 4
  83.024 19480.5 14
  83.0603 3368.6 2
  91.0544 2353 1
  93.0336 2436.1 1
  93.0447 6981.1 5
  93.07 3049.7 2
  94.04 8746.6 6
  95.0241 1915.1 1
  95.0491 3787 2
  96.0556 338431.2 257
  97.0397 15769.6 12
  108.0555 13531.1 10
  109.0269 4109.1 3
  110.0712 13683.9 10
  113.0345 4311.5 3
  120.0555 9090.6 6
  121.0285 18091.2 13
  121.0396 3968.3 3
  122.059 4080.5 3
  124.0506 1312298.9 999
  133.0283 6183.1 4
  135.044 7158.8 5
  137.0822 23864.6 18
  140.0456 4988.9 3
  142.0612 151903 115
  149.0234 36724.3 27
  149.0455 4579.2 3
  163.0389 18169.9 13
  163.0615 5253.9 3
  166.0486 1937.8 1
  167.056 13686.7 10
  181.072 339184.3 258
//