ACCESSION: MSBNK-LCSB-LU094104
RECORD_TITLE: Theobromine; 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 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 4360
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4356
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 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$CHROMATOGRAPHY: RETENTION_TIME 8.350 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 748635.5625
MS$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$SPLASH: splash10-0019-1900000000-49d0c3dcc02086c602cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.73
65.0385 C5H5+ 1 65.0386 -1.94
67.0291 C3H3N2+ 1 67.0291 -0.31
69.0447 C3H5N2+ 1 69.0447 -0.5
79.0541 C6H7+ 1 79.0542 -1.8
83.0603 C4H7N2+ 1 83.0604 -0.81
93.0698 C7H9+ 1 93.0699 -1.24
94.04 C4H4N3+ 2 94.04 0.75
96.0557 C4H6N3+ 2 96.0556 0.71
108.0556 C5H6N3+ 2 108.0556 0.06
110.0713 C5H8N3+ 1 110.0713 0.55
113.0346 C4H5N2O2+ 1 113.0346 0.77
121.0286 C7H5O2+ 2 121.0284 1.63
122.0587 C5H6N4+ 2 122.0587 -0.09
123.0428 C5H5N3O+ 2 123.0427 0.86
124.0506 C5H6N3O+ 2 124.0505 0.76
133.0285 C6H3N3O+ 1 133.0271 11.03
135.0442 C6H5N3O+ 1 135.0427 11.03
135.0665 C6H7N4+ 1 135.0665 0.03
137.0823 C6H9N4+ 1 137.0822 0.63
138.0662 C6H8N3O+ 1 138.0662 0.36
148.0376 C6H4N4O+ 1 148.038 -2.46
149.0234 C6H3N3O2+ 1 149.022 9.6
163.0388 C7H5N3O2+ 1 163.0376 6.9
163.0614 C7H7N4O+ 1 163.0614 0.03
167.0557 C6H7N4O2+ 1 167.0564 -4.04
181.0721 C7H9N4O2+ 1 181.072 0.31
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 4472.3 29
65.0385 2453.4 15
67.0291 42538.9 276
69.0447 30109.1 195
79.0541 2923.8 19
83.0603 13241.2 86
93.0698 2780.3 18
94.04 5491.1 35
96.0557 15834.9 103
108.0556 58886.1 383
110.0713 55455 360
113.0346 5806.8 37
121.0286 11555.8 75
122.0587 25693.6 167
123.0428 3176.2 20
124.0506 2836.7 18
133.0285 4283.6 27
135.0442 4576 29
135.0665 51354.3 334
137.0823 52890.2 344
138.0662 89747.5 583
148.0376 1776.1 11
149.0234 29207.8 189
163.0388 9578.5 62
163.0614 36188.9 235
167.0557 10020.3 65
181.0721 153577.5 999
//
