MassBank Record: UA006801



 Cotinine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA006801
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 68

CH$NAME: Cotinine CH$NAME: (5S)-1-Methyl-5-pyridin-3-ylpyrrolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H12N2O CH$EXACT_MASS: 176.0950 CH$SMILES: CN1[C@@H](CCC1=O)c2cccnc2 CH$IUPAC: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 CH$LINK: CAS 486-56-6 CH$LINK: CHEBI 68641 CH$LINK: PUBCHEM CID:854019 CH$LINK: INCHIKEY UIKROCXWUNQSPJ-VIFPVBQESA-N CH$LINK: CHEMSPIDER 746405
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.438 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 177.1021 MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022 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 2.5.0
PK$SPLASH: splash10-003r-9600000000-7802f9aefbf7de3242fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 0.31 80.0495 C5H6N+ 1 80.0495 -0.27 98.06 C5H8NO+ 1 98.06 0 118.0651 C8H8N+ 1 118.0651 0.14 120.0808 C8H10N+ 1 120.0808 0.2 146.06 C9H8NO+ 1 146.06 -0.47 177.1023 C10H13N2O+ 1 177.1022 0.5 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 70.0651 4970107 42 80.0495 117093800 999 98.06 33369708 284 118.0651 3947538.8 33 120.0808 2024386.1 17 146.06 5447785.5 46 177.1023 101514544 866 //