ACCESSION: MSBNK-LCSB-LU119903
RECORD_TITLE: Caffeine; 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 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 5916
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5911
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3395537.28125
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$SPLASH: splash10-000j-0900000000-975eba022dc22f810f67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.67
  69.0447 C3H5N2+ 1 69.0447 -0.03
  83.0603 C4H7N2+ 1 83.0604 -0.53
  97.0076 C8H+ 1 97.0073 3.63
  97.0395 C4H5N2O+ 1 97.0396 -1
  109.0397 C5H5N2O+ 1 109.0396 0.61
  110.0713 C5H8N3+ 2 110.0713 0.53
  111.0554 C5H7N2O+ 1 111.0553 1.02
  112.0873 C5H10N3+ 1 112.0869 2.97
  122.0711 C6H8N3+ 2 122.0713 -1.83
  123.0428 C5H5N3O+ 2 123.0427 0.58
  135.0668 C6H7N4+ 2 135.0665 2.02
  136.0747 C6H8N4+ 2 136.0743 2.36
  138.0663 C6H8N3O+ 2 138.0662 0.53
  151.0978 C7H11N4+ 1 151.0978 -0.27
  156.0768 C6H10N3O2+ 1 156.0768 0
  180.0642 C7H8N4O2+ 1 180.0642 0.35
  181.0719 C7H9N4O2+ 1 181.072 -0.73
  195.0878 C8H11N4O2+ 1 195.0877 0.77
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0496 5386.6 2
  69.0447 35853.7 18
  83.0603 21050.3 10
  97.0076 4088.6 2
  97.0395 3920.4 1
  109.0397 7197 3
  110.0713 198879.3 101
  111.0554 10309.8 5
  112.0873 2288.9 1
  122.0711 2995.3 1
  123.0428 6028.6 3
  135.0668 2704.4 1
  136.0747 2204 1
  138.0663 1961130.6 999
  151.0978 10546.8 5
  156.0768 5755.1 2
  180.0642 5276.2 2
  181.0719 6908.6 3
  195.0878 1663123.5 847
//