ACCESSION: MSBNK-Eawag-EQ01088704
RECORD_TITLE: 3-Hydroxycotinine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-001l-5900000000-e5781865ff1cb3b10594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.38
80.0495 C5H6N+ 1 80.0495 0.26
86.0601 C4H8NO+ 1 86.06 0.29
94.065 C6H8N+ 1 94.0651 -1.1
96.0446 C5H6NO+ 1 96.0444 2.07
106.0651 C7H8N+ 1 106.0651 -0.12
108.0445 C6H6NO+ 1 108.0444 1.2
114.055 C5H8NO2+ 1 114.055 0.43
116.0493 C8H6N+ 1 116.0495 -1.14
118.0652 C8H8N+ 1 118.0651 0.6
121.0755 C7H9N2+ 1 121.076 -4.43
123.092 C7H11N2+ 1 123.0917 2.26
133.0762 C8H9N2+ 1 133.076 1.07
134.0601 C8H8NO+ 1 134.06 0.21
136.0393 C7H6NO2+ 1 136.0393 -0.14
136.0755 C8H10NO+ 1 136.0757 -1.21
147.0913 C9H11N2+ 1 147.0917 -2.26
149.071 C8H9N2O+ 1 149.0709 0.21
162.055 C9H8NO2+ 1 162.055 0.42
175.0866 C10H11N2O+ 1 175.0866 -0.01
193.0973 C10H13N2O2+ 1 193.0972 0.71
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
58.0651 2079298.2 89
80.0495 23255638 999
86.0601 2909957 125
94.065 376994.9 16
96.0446 278024.8 11
106.0651 1717113.5 73
108.0445 547141.6 23
114.055 1323543.4 56
116.0493 326493.8 14
118.0652 1634666.4 70
121.0755 196692.8 8
123.092 329895.5 14
133.0762 287752.9 12
134.0601 13754005 590
136.0393 1119564.9 48
136.0755 787019.1 33
147.0913 253128.7 10
149.071 2480934.8 106
162.055 319456.3 13
175.0866 360590 15
193.0973 21203252 910
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