ACCESSION: MSBNK-Eawag-EQ01088703
RECORD_TITLE: 3-Hydroxycotinine; LC-ESI-QFT; MS2; CE: 45%; 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 10887

CH$NAME: 3-Hydroxycotinine
CH$NAME: 2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-
CH$NAME: 3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₂O₂
CH$EXACT_MASS: 192.0898776
CH$SMILES: CN1C(CC(C1=O)O)C2=CN=CC=C2
CH$IUPAC: InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3
CH$LINK: CHEBI 181957
CH$LINK: PUBCHEM CID:414
CH$LINK: INCHIKEY XOKCJXZZNAUIQN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 401

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-218
AC$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 0.962 min

MS$FOCUSED_ION: BASE_PEAK 193.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0972
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$SPLASH: splash10-0006-1900000000-99553dddf08476636455
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.92
  80.0495 C5H6N+ 1 80.0495 0.07
  86.0601 C4H8NO+ 1 86.06 0.91
  106.0653 C7H8N+ 1 106.0651 1.18
  114.055 C5H8NO2+ 1 114.055 0.16
  118.0649 C8H8N+ 1 118.0651 -1.85
  123.0916 C7H11N2+ 1 123.0917 -0.41
  134.06 C8H8NO+ 1 134.06 -0.24
  136.039 C7H6NO2+ 1 136.0393 -2.38
  136.0758 C8H10NO+ 1 136.0757 1.15
  149.0707 C8H9N2O+ 1 149.0709 -1.32
  162.0552 C9H8NO2+ 1 162.055 1.36
  175.0866 C10H11N2O+ 1 175.0866 0.26
  193.0972 C10H13N2O2+ 1 193.0972 0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0652 596282.9 10
  80.0495 7049975.5 129
  86.0601 1099481.4 20
  106.0653 797563.3 14
  114.055 487210.3 8
  118.0649 1134967.1 20
  123.0916 167097.2 3
  134.06 10497179 192
  136.039 458501.6 8
  136.0758 347967.8 6
  149.0707 1650740.2 30
  162.0552 333601.6 6
  175.0866 351872.6 6
  193.0972 54508584 999
//