ACCESSION: MSBNK-Eawag-EQ01151706
RECORD_TITLE: 2-Acetylpyrazine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11517

CH$NAME: 2-Acetylpyrazine
CH$NAME: Acetylpyrazine
CH$NAME: 1-pyrazin-2-ylethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₂O
CH$EXACT_MASS: 122.0480128
CH$SMILES: CC(=O)C1=NC=CN=C1
CH$IUPAC: InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
CH$LINK: CHEBI 145236
CH$LINK: PUBCHEM CID:30914
CH$LINK: INCHIKEY DBZAKQWXICEWNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28682

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-147
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.489 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 123.0553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-001i-9100000000-bccfcdf718ce2fda504f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0339 C2H4N+ 1 42.0338 1.65
  43.0178 C2H3O+ 1 43.0178 -1.21
  52.0181 C3H2N+ 1 52.0182 -0.81
  54.0338 C3H4N+ 1 54.0338 -0.8
  68.0495 C4H6N+ 1 68.0495 0.49
  78.0337 C5H4N+ 1 78.0338 -1.01
  79.0291 C4H3N2+ 1 79.0291 0.05
  80.0367 C4H4N2+ 1 80.0369 -2.76
  81.0447 C4H5N2+ 1 81.0447 -0.9
  95.0603 C5H7N2+ 1 95.0604 -1.04
  97.0395 C4H5N2O+ 1 97.0396 -1.21
  105.0447 C6H5N2+ 1 105.0447 -0.69
  123.0552 C6H7N2O+ 1 123.0553 -0.77
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0339 17693 1
  43.0178 361181.3 30
  52.0181 78953.2 6
  54.0338 1196748.4 102
  68.0495 80761.2 6
  78.0337 161057.1 13
  79.0291 146844.8 12
  80.0367 66722.4 5
  81.0447 11691181 999
  95.0603 837493.4 71
  97.0395 181569.1 15
  105.0447 830128.6 70
  123.0552 1763077.4 150
//