ACCESSION: MSBNK-LCSB-LU094106
RECORD_TITLE: Theobromine; LC-ESI-QFT; MS2; CE: 90; 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 941
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4363
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4358
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Theobromine
CH$NAME: 3,7-dimethylpurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.0647
CH$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: CAS
83-67-0
CH$LINK: CHEBI
28946
CH$LINK: KEGG
C07480
CH$LINK: PUBCHEM
CID:5429
CH$LINK: INCHIKEY
YAPQBXQYLJRXSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5236
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 8.350 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 702358.75
MS$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$SPLASH: splash10-014i-9500000000-f54b8dc2b48d33600047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.27
65.0386 C5H5+ 1 65.0386 0.29
67.0291 C3H3N2+ 1 67.0291 -0.2
69.0447 C3H5N2+ 1 69.0447 -0.06
79.0292 C4H3N2+ 1 79.0291 2.13
79.0543 C6H7+ 1 79.0542 0.81
81.0447 C4H5N2+ 1 81.0447 -0.4
83.0604 C4H7N2+ 1 83.0604 0.85
94.04 C4H4N3+ 2 94.04 0.19
95.0493 C6H7O+ 1 95.0491 1.82
96.0556 C4H6N3+ 2 96.0556 -0.08
108.0556 C5H6N3+ 2 108.0556 -0.08
109.0397 C5H5N2O+ 1 109.0396 0.64
110.0714 C5H8N3+ 1 110.0713 1.24
113.0345 C4H5N2O2+ 1 113.0346 -0.44
121.0285 C7H5O2+ 2 121.0284 0.94
121.0398 C6H5N2O+ 1 121.0396 1.67
122.0587 C5H6N4+ 2 122.0587 0.35
123.0428 C5H5N3O+ 2 123.0427 0.61
135.0665 C6H7N4+ 1 135.0665 0.14
137.0823 C6H9N4+ 1 137.0822 0.63
138.0663 C6H8N3O+ 1 138.0662 0.8
148.0381 C6H4N4O+ 1 148.038 1.05
149.0233 C6H3N3O2+ 1 149.022 8.68
163.0613 C7H7N4O+ 1 163.0614 -0.71
167.0556 C6H7N4O2+ 1 167.0564 -4.49
181.0721 C7H9N4O2+ 1 181.072 0.48
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 6986.8 72
65.0386 21555.5 223
67.0291 96239.1 999
69.0447 36971.3 383
79.0292 3174.5 32
79.0543 3606.4 37
81.0447 4631.1 48
83.0604 17521.8 181
94.04 5055.4 52
95.0493 9390.4 97
96.0556 5169.5 53
108.0556 25409.2 263
109.0397 2557.3 26
110.0714 16770.7 174
113.0345 1949.7 20
121.0285 3880.8 40
121.0398 2138.7 22
122.0587 29437.1 305
123.0428 7310.5 75
135.0665 4805.4 49
137.0823 3600.3 37
138.0663 10032.6 104
148.0381 3592.4 37
149.0233 2325.1 24
163.0613 7398.6 76
167.0556 2849.8 29
181.0721 5833.4 60
//
