ACCESSION: MSBNK-Eawag-EQ01088709
RECORD_TITLE: 3-Hydroxycotinine; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0f89-9000000000-f1f300a300c602137a7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.03
  53.0386 C4H5+ 1 53.0386 0.08
  56.0494 C3H6N+ 1 56.0495 -0.52
  57.0573 C3H7N+ 1 57.0573 -0.18
  58.0651 C3H8N+ 1 58.0651 0.08
  65.0387 C5H5+ 1 65.0386 1.77
  77.0387 C6H5+ 1 77.0386 1.66
  78.0338 C5H4N+ 1 78.0338 -0.62
  79.0417 C5H5N+ 1 79.0417 1.08
  80.0495 C5H6N+ 1 80.0495 0.26
  91.0541 C7H7+ 1 91.0542 -0.97
  95.0489 C6H7O+ 1 95.0491 -2.78
  96.0439 C5H6NO+ 1 96.0444 -4.76
  106.0652 C7H8N+ 1 106.0651 0.46
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 723453.7 52
  53.0386 8422247 609
  56.0494 586436.8 42
  57.0573 244198.5 17
  58.0651 2617423.8 189
  65.0387 208125.6 15
  77.0387 308058.9 22
  78.0338 855854.1 61
  79.0417 609911.4 44
  80.0495 13809093 999
  91.0541 189042.3 13
  95.0489 152957.4 11
  96.0439 603686.1 43
  106.0652 419702 30
//