ACCESSION: MSBNK-LCSB-LU051106
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 511
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1258
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1257
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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)C1=CN=CC=C1
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.480 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10269307.21875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001i-9000000000-e3c9b9ee1715d9aa27b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -0.99
53.0386 C4H5+ 1 53.0386 0.15
58.0288 C2H4NO+ 1 58.0287 1.15
65.0386 C5H5+ 1 65.0386 0.57
68.0495 C4H6N+ 1 68.0495 -0.03
69.0333 C4H5O+ 1 69.0335 -2.2
70.0651 C4H8N+ 1 70.0651 -0.31
78.0339 C5H4N+ 1 78.0338 1.33
80.0494 C5H6N+ 1 80.0495 -0.4
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.51
93.0699 C7H9+ 1 93.0699 -0.02
94.0651 C6H8N+ 1 94.0651 -0.3
96.0444 C5H6NO+ 1 96.0444 -0.08
98.0601 C5H8NO+ 1 98.06 0.2
103.0541 C8H7+ 1 103.0542 -1.12
106.0651 C7H8N+ 1 106.0651 0.06
110.0601 C6H8NO+ 1 110.06 0.2
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.28
120.0808 C8H10N+ 1 120.0808 0.37
128.0495 C9H6N+ 1 128.0495 -0.15
130.0652 C9H8N+ 1 130.0651 0.83
144.0683 C9H8N2+ 1 144.0682 0.6
146.06 C9H8NO+ 1 146.06 -0.06
149.0711 C8H9N2O+ 1 149.0709 1.25
159.0917 C10H11N2+ 1 159.0917 0.44
177.1023 C10H13N2O+ 1 177.1022 0.22
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0021 11543.3 1
53.0386 109354.6 18
58.0288 28945.3 4
65.0386 7782.3 1
68.0495 56005.2 9
69.0333 11438 1
70.0651 422880.1 71
78.0339 6474.1 1
80.0494 5890514.5 999
91.0542 83733.9 14
92.0494 17027.5 2
93.0699 7282.9 1
94.0651 10502.1 1
96.0444 51161.8 8
98.0601 1143156.6 193
103.0541 6453.3 1
106.0651 24860.7 4
110.0601 11806.5 2
117.0573 53499 9
118.0651 173924.4 29
120.0808 83780.7 14
128.0495 7607.8 1
130.0652 7104.8 1
144.0683 8067.6 1
146.06 69463.3 11
149.0711 11300.1 1
159.0917 6074.8 1
177.1023 45655.1 7
//
