MassBank Record: MSBNK-Eawag-EQ01088707
ACCESSION: MSBNK-Eawag-EQ01088707
RECORD_TITLE: 3-Hydroxycotinine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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-9000000000-9fe416a8b12aa5de7672
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.51
56.0495 C3H6N+ 1 56.0495 0.23
58.0651 C3H8N+ 1 58.0651 0.21
77.0386 C6H5+ 1 77.0386 0.57
78.0339 C5H4N+ 1 78.0338 1.43
79.0418 C5H5N+ 1 79.0417 1.37
79.0542 C6H7+ 1 79.0542 -0.5
80.0495 C5H6N+ 1 80.0495 0.26
86.0602 C4H8NO+ 1 86.06 1.44
91.0544 C7H7+ 1 91.0542 1.62
93.0574 C6H7N+ 1 93.0573 0.59
94.0651 C6H8N+ 1 94.0651 0.2
96.0446 C5H6NO+ 1 96.0444 2.54
106.0652 C7H8N+ 1 106.0651 0.96
108.0445 C6H6NO+ 1 108.0444 0.85
117.0575 C8H7N+ 1 117.0573 1.43
118.0654 C8H8N+ 1 118.0651 2.15
134.0607 C8H8NO+ 1 134.06 4.65
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0386 2263157.2 66
56.0495 236012.5 6
58.0651 8065254.5 237
77.0386 320261 9
78.0339 385848.1 11
79.0418 519988.9 15
79.0542 533871.6 15
80.0495 33992100 999
86.0602 1071752.6 31
91.0544 371566.8 10
93.0574 532832.2 15
94.0651 291198.2 8
96.0446 486749.8 14
106.0652 1995411.1 58
108.0445 528813.5 15
117.0575 238996 7
118.0654 663246.9 19
134.0607 495952.5 14
//