ACCESSION: MSBNK-Eawag-EQ01088705
RECORD_TITLE: 3-Hydroxycotinine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9400000000-5c5bc8604803c21a883a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.08
79.0543 C6H7+ 1 79.0542 0.46
80.0495 C5H6N+ 1 80.0495 0.16
86.0601 C4H8NO+ 1 86.06 0.2
92.0494 C6H6N+ 1 92.0495 -1.24
93.0574 C6H7N+ 1 93.0573 0.84
94.0651 C6H8N+ 1 94.0651 -0.61
96.0442 C5H6NO+ 1 96.0444 -1.75
106.0651 C7H8N+ 1 106.0651 -0.12
108.0444 C6H6NO+ 1 108.0444 0.07
114.055 C5H8NO2+ 1 114.055 0.83
116.0495 C8H6N+ 1 116.0495 0.63
118.0652 C8H8N+ 1 118.0651 0.73
121.076 C7H9N2+ 1 121.076 0.17
123.0916 C7H11N2+ 1 123.0917 -0.28
133.0758 C8H9N2+ 1 133.076 -1.68
134.0601 C8H8NO+ 1 134.06 0.44
136.0391 C7H6NO2+ 1 136.0393 -1.82
136.0753 C8H10NO+ 1 136.0757 -2.78
146.06 C9H8NO+ 1 146.06 -0.47
147.0917 C9H11N2+ 1 147.0917 0.13
149.0712 C8H9N2O+ 1 149.0709 2.06
193.0974 C10H13N2O2+ 1 193.0972 1.18
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0651 4081373.2 116
79.0543 242718.8 6
80.0495 35137704 999
86.0601 3834066.5 109
92.0494 152651.5 4
93.0574 282507.3 8
94.0651 455668.9 12
96.0442 265948.7 7
106.0651 2443439 69
108.0444 901946.6 25
114.055 1097376.4 31
116.0495 402128.9 11
118.0652 1463665.8 41
121.076 208414.2 5
123.0916 207474.7 5
133.0758 381003 10
134.0601 8040068 228
136.0391 935275.5 26
136.0753 669727.4 19
146.06 370285.7 10
147.0917 224336.4 6
149.0712 1668542.6 47
193.0974 3984513.5 113
//
