ACCESSION: MSBNK-LCSB-LU094103
RECORD_TITLE: Theobromine; LC-ESI-QFT; MS2; CE: 45; 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 4371
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4367
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 244081.953125
MS$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$SPLASH: splash10-001i-0900000000-a9db9373887422b01bd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0291 C3H3N2+ 1 67.0291 0.94
69.0447 C3H5N2+ 1 69.0447 -1.05
83.0604 C4H7N2+ 1 83.0604 -0.07
93.0699 C7H9+ 1 93.0699 0.32
96.0557 C4H6N3+ 2 96.0556 0.79
108.0557 C5H6N3+ 2 108.0556 0.41
110.0713 C5H8N3+ 1 110.0713 0
113.0347 C4H5N2O2+ 1 113.0346 1.65
121.0284 C7H5O2+ 2 121.0284 0.24
122.0587 C5H6N4+ 2 122.0587 0.35
124.0507 C5H6N3O+ 2 124.0505 1.31
135.0666 C6H7N4+ 1 135.0665 0.71
137.0823 C6H9N4+ 1 137.0822 1.07
138.0663 C6H8N3O+ 1 138.0662 0.58
149.0234 C6H3N3O2+ 1 149.022 9.5
163.0389 C7H5N3O2+ 1 163.0376 7.93
163.0616 C7H7N4O+ 1 163.0614 0.78
167.0556 C6H7N4O2+ 1 167.0564 -4.58
181.0721 C7H9N4O2+ 1 181.072 0.31
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
67.0291 4492.7 12
69.0447 7417.8 20
83.0604 3291.4 9
93.0699 2129.9 5
96.0557 6822 19
108.0557 13543.9 37
110.0713 21475 59
113.0347 1641.6 4
121.0284 4800.4 13
122.0587 5257.3 14
124.0507 2370.8 6
135.0666 23495.6 65
137.0823 39940.4 111
138.0663 72859.7 203
149.0234 40855.7 113
163.0389 18159.6 50
163.0616 13771.4 38
167.0556 7135.7 19
181.0721 358082.2 999
//
