ACCESSION: MSBNK-Eawag-EQ01088706
RECORD_TITLE: 3-Hydroxycotinine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-9200000000-cc51c72378ab9ae45a36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.36
58.0651 C3H8N+ 1 58.0651 -0.18
79.0543 C6H7+ 1 79.0542 1.23
80.0495 C5H6N+ 1 80.0495 -0.22
86.0601 C4H8NO+ 1 86.06 0.2
91.0538 C7H7+ 1 91.0542 -4.74
92.0492 C6H6N+ 1 92.0495 -3.07
93.0573 C6H7N+ 1 93.0573 0.27
94.065 C6H8N+ 1 94.0651 -1.18
96.0443 C5H6NO+ 1 96.0444 -0.48
106.0651 C7H8N+ 1 106.0651 0.03
108.0443 C6H6NO+ 1 108.0444 -1.27
114.0551 C5H8NO2+ 1 114.055 1.3
116.0491 C8H6N+ 1 116.0495 -3.38
118.0651 C8H8N+ 1 118.0651 -0.5
134.0601 C8H8NO+ 1 134.06 0.33
136.0395 C7H6NO2+ 1 136.0393 1.66
136.0759 C8H10NO+ 1 136.0757 1.82
149.0707 C8H9N2O+ 1 149.0709 -1.73
193.0971 C10H13N2O2+ 1 193.0972 -0.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0386 365588.3 9
58.0651 7280466 192
79.0543 535701.8 14
80.0495 37729516 999
86.0601 3642042 96
91.0538 192364.7 5
92.0492 242541.1 6
93.0573 346495.6 9
94.065 500526.5 13
96.0443 134057.3 3
106.0651 2885135 76
108.0443 1156372.6 30
114.0551 628231.2 16
116.0491 245095.2 6
118.0651 1007455.9 26
134.0601 3573165.2 94
136.0395 417616.4 11
136.0759 384007.6 10
149.0707 593569.6 15
193.0971 671652.1 17
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