ACCESSION: MSBNK-LCSB-LU119906
RECORD_TITLE: Caffeine; 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 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 5866
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5861
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 2249818.25
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$SPLASH: splash10-07jr-9800000000-0cae8096a50f0030c3a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.73
  56.0495 C3H6N+ 1 56.0495 0.51
  67.0291 C3H3N2+ 1 67.0291 0.2
  68.0368 C3H4N2+ 1 68.0369 -0.87
  69.0447 C3H5N2+ 1 69.0447 -0.58
  70.0288 C3H4NO+ 1 70.0287 0.23
  80.013 C4H2NO+ 1 80.0131 -1.12
  81.0447 C4H5N2+ 1 81.0447 0.2
  82.0525 C4H6N2+ 1 82.0525 -0.12
  83.0604 C4H7N2+ 1 83.0604 -0.07
  93.0448 C5H5N2+ 1 93.0447 0.31
  97.0076 C8H+ 1 97.0073 3.32
  97.0397 C4H5N2O+ 1 97.0396 0.73
  108.0557 C5H6N3+ 2 108.0556 0.39
  109.0397 C5H5N2O+ 1 109.0396 0.19
  110.0713 C5H8N3+ 2 110.0713 0.18
  111.0552 C5H7N2O+ 1 111.0553 -0.49
  113.0344 C4H5N2O2+ 1 113.0346 -1.21
  123.0427 C5H5N3O+ 2 123.0427 -0.11
  135.0666 C6H7N4+ 2 135.0665 0.89
  138.0662 C6H8N3O+ 2 138.0662 0.08
  154.0613 C6H8N3O2+ 1 154.0611 1.36
  195.0877 C8H11N4O2+ 1 195.0877 0.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  54.0339 17160.3 57
  56.0495 117937.9 394
  67.0291 19569.7 65
  68.0368 28829.9 96
  69.0447 252202.2 843
  70.0288 4058.1 13
  80.013 2198.2 7
  81.0447 45953.5 153
  82.0525 22111.8 73
  83.0604 298823.5 999
  93.0448 5563.5 18
  97.0076 34169.6 114
  97.0397 12419.7 41
  108.0557 12537 41
  109.0397 64402.7 215
  110.0713 235981.3 788
  111.0552 17581.6 58
  113.0344 2804.7 9
  123.0427 180880 604
  135.0666 4329.8 14
  138.0662 242863.5 811
  154.0613 2097.2 7
  195.0877 4564.3 15
//