ACCESSION: MSBNK-LCSB-LU094105
RECORD_TITLE: Theobromine; LC-ESI-QFT; MS2; CE: 75; 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 4361
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 431345.9375
MS$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$SPLASH: splash10-02ti-5900000000-e02e5a20b50d4e7b95a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.45
65.0386 C5H5+ 1 65.0386 0.41
67.029 C3H3N2+ 1 67.0291 -0.42
69.0447 C3H5N2+ 1 69.0447 -0.28
79.0291 C4H3N2+ 1 79.0291 -0.09
79.0542 C6H7+ 1 79.0542 -0.25
81.0447 C4H5N2+ 1 81.0447 -0.21
83.0603 C4H7N2+ 1 83.0604 -0.71
93.07 C7H9+ 1 93.0699 1.47
94.04 C4H4N3+ 2 94.04 0.59
95.049 C6H7O+ 2 95.0491 -1.95
96.0557 C4H6N3+ 2 96.0556 0.71
108.0556 C5H6N3+ 2 108.0556 0.2
109.0397 C5H5N2O+ 1 109.0396 0.64
110.0713 C5H8N3+ 1 110.0713 0.2
113.0346 C4H5N2O2+ 1 113.0346 0.84
121.0285 C7H5O2+ 2 121.0284 1.12
121.0398 C6H5N2O+ 1 121.0396 1.67
122.0587 C5H6N4+ 2 122.0587 0.1
123.0428 C5H5N3O+ 2 123.0427 0.36
133.0285 C6H3N3O+ 1 133.0271 11.15
135.0441 C6H5N3O+ 1 135.0427 10.01
135.0666 C6H7N4+ 1 135.0665 0.59
137.0823 C6H9N4+ 1 137.0822 0.85
138.0662 C6H8N3O+ 1 138.0662 0.36
148.0379 C6H4N4O+ 1 148.038 -0.5
149.0234 C6H3N3O2+ 1 149.022 9.29
163.0394 C7H5N3O2+ 1 163.0376 10.83
163.0615 C7H7N4O+ 1 163.0614 0.22
167.0555 C6H7N4O2+ 1 167.0564 -4.86
181.0719 C7H9N4O2+ 1 181.072 -0.36
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0495 7980.8 88
65.0386 11125.3 123
67.029 89963.8 999
69.0447 47315.1 525
79.0291 2754.6 30
79.0542 3923.5 43
81.0447 4327.3 48
83.0603 20826.5 231
93.07 2920.8 32
94.04 7386 82
95.049 6239.3 69
96.0557 15442.2 171
108.0556 56295.8 625
109.0397 4385.8 48
110.0713 46534.7 516
113.0346 5306 58
121.0285 11065 122
121.0398 4606.3 51
122.0587 39584.5 439
123.0428 7271.8 80
133.0285 3890.2 43
135.0441 3218.8 35
135.0666 28107.6 312
137.0823 17705.5 196
138.0662 41365.5 459
148.0379 2055.5 22
149.0234 11852.2 131
163.0394 3355.3 37
163.0615 24951.3 277
167.0555 5999.3 66
181.0719 38597.8 428
//
