ACCESSION: MSBNK-Eawag-EQ01088708
RECORD_TITLE: 3-Hydroxycotinine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-001i-9000000000-14eacd281dc57a162922
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.03
  53.0386 C4H5+ 1 53.0386 0.29
  56.0495 C3H6N+ 1 56.0495 -0.32
  58.0652 C3H8N+ 1 58.0651 0.61
  65.0389 C5H5+ 1 65.0386 4.71
  77.0384 C6H5+ 1 77.0386 -2.11
  78.0339 C5H4N+ 1 78.0338 1.43
  79.0416 C5H5N+ 1 79.0417 -0.66
  79.0542 C6H7+ 1 79.0542 0.17
  80.0495 C5H6N+ 1 80.0495 0.26
  89.0387 C7H5+ 1 89.0386 1.26
  91.054 C7H7+ 1 91.0542 -2.23
  93.0573 C6H7N+ 1 93.0573 0.27
  96.0442 C5H6NO+ 1 96.0444 -1.67
  105.045 C6H5N2+ 1 105.0447 2.51
  106.0651 C7H8N+ 1 106.0651 0.03
  117.0576 C8H7N+ 1 117.0573 2.41
  118.0654 C8H8N+ 1 118.0651 2.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 355864.8 14
  53.0386 6123857 249
  56.0495 510130.6 20
  58.0652 5176814.5 210
  65.0389 297026.7 12
  77.0384 373175.8 15
  78.0339 868488.6 35
  79.0416 603180.7 24
  79.0542 224709.7 9
  80.0495 24543540 999
  89.0387 159747 6
  91.054 355841.5 14
  93.0573 386622.4 15
  96.0442 589481.9 23
  105.045 189299.2 7
  106.0651 1049041.9 42
  117.0576 208365.4 8
  118.0654 308521.6 12
//