ACCESSION: MSBNK-LCSB-LU119905
RECORD_TITLE: Caffeine; 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 1199
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5880
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5879
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Caffeine
CH$NAME: 1,3,7-trimethylpurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N4O2
CH$EXACT_MASS: 194.0804
CH$SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C
CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
CH$LINK: CAS
58-08-2
CH$LINK: CHEBI
27732
CH$LINK: KEGG
D00528
CH$LINK: PUBCHEM
CID:2519
CH$LINK: INCHIKEY
RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2424
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.252 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2802562.53125
MS$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$SPLASH: splash10-01p9-4900000000-009664006ab6a22bbad5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.01
56.0495 C3H6N+ 1 56.0495 -0.24
57.0448 C2H5N2+ 1 57.0447 0.5
67.029 C3H3N2+ 1 67.0291 -1.28
68.0369 C3H4N2+ 1 68.0369 -0.31
69.0446 C3H5N2+ 1 69.0447 -1.24
70.0286 C3H4NO+ 1 70.0287 -2.17
80.0129 C4H2NO+ 2 80.0131 -2.17
81.0447 C4H5N2+ 1 81.0447 -0.65
82.0525 C4H6N2+ 1 82.0525 -0.96
83.0603 C4H7N2+ 1 83.0604 -0.99
93.0447 C5H5N2+ 1 93.0447 -0.51
97.0075 C8H+ 1 97.0073 2.69
97.0397 C4H5N2O+ 1 97.0396 0.42
108.0557 C5H6N3+ 2 108.0556 0.53
109.0396 C5H5N2O+ 1 109.0396 -0.16
110.0712 C5H8N3+ 2 110.0713 -0.24
111.0552 C5H7N2O+ 1 111.0553 -0.63
113.0346 C4H5N2O2+ 1 113.0346 0.08
122.0711 C6H8N3+ 2 122.0713 -1.64
123.0427 C5H5N3O+ 2 123.0427 -0.48
135.0663 C6H7N4+ 2 135.0665 -1.59
136.0744 C6H8N4+ 2 136.0743 0.45
138.0662 C6H8N3O+ 2 138.0662 -0.14
154.0607 C6H8N3O2+ 1 154.0611 -2.6
156.0762 C6H10N3O2+ 1 156.0768 -3.81
195.0876 C8H11N4O2+ 1 195.0877 -0.33
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
54.0339 6217.7 7
56.0495 69237.9 88
57.0448 7087.1 9
67.029 7364.6 9
68.0369 5757.1 7
69.0446 249619.6 320
70.0286 3546.5 4
80.0129 1864 2
81.0447 29894.6 38
82.0525 13121 16
83.0603 246447.1 316
93.0447 6060.7 7
97.0075 21094.4 27
97.0397 16768.9 21
108.0557 10988.5 14
109.0396 70614.8 90
110.0712 460008 590
111.0552 30711.9 39
113.0346 3861.7 4
122.0711 2558 3
123.0427 112712.1 144
135.0663 4059.5 5
136.0744 2821.4 3
138.0662 778856.2 999
154.0607 3800.1 4
156.0762 1738.6 2
195.0876 45283.4 58
//
