ACCESSION: MSBNK-LCSB-LU051104
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 60; 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 1276
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1275
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11898007.46875
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-9200000000-7d1e8f50a48aeaf75bd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.43
58.0287 C2H4NO+ 1 58.0287 -0.24
68.0495 C4H6N+ 1 68.0495 0.2
69.0334 C4H5O+ 1 69.0335 -0.76
70.0651 C4H8N+ 1 70.0651 -0.75
80.0494 C5H6N+ 1 80.0495 -0.78
91.0541 C7H7+ 1 91.0542 -1.07
92.0495 C6H6N+ 1 92.0495 -0.02
94.065 C6H8N+ 1 94.0651 -1.19
96.0444 C5H6NO+ 1 96.0444 -0.24
98.06 C5H8NO+ 1 98.06 -0.26
106.0652 C7H8N+ 1 106.0651 0.42
117.0573 C8H7N+ 1 117.0573 0.27
118.0651 C8H8N+ 1 118.0651 -0.53
119.0729 C8H9N+ 1 119.073 -0.62
120.0807 C8H10N+ 1 120.0808 -0.39
132.0803 C9H10N+ 1 132.0808 -3.41
134.0599 C8H8NO+ 1 134.06 -0.98
135.0916 C8H11N2+ 1 135.0917 -0.42
144.0681 C9H8N2+ 1 144.0682 -0.56
146.06 C9H8NO+ 1 146.06 -0.27
148.0755 C9H10NO+ 1 148.0757 -1.05
149.0709 C8H9N2O+ 1 149.0709 -0.08
149.1075 C9H13N2+ 1 149.1073 1.29
159.0918 C10H11N2+ 1 159.0917 0.54
177.1022 C10H13N2O+ 1 177.1022 -0.3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0386 17137.2 3
58.0287 20638.4 4
68.0495 25486.3 4
69.0334 5482.8 1
70.0651 136101.6 26
80.0494 5092967 999
91.0541 15886.2 3
92.0495 5708.3 1
94.065 13601.1 2
96.0444 8866.5 1
98.06 1595847.4 313
106.0652 18386.8 3
117.0573 9871.6 1
118.0651 187313.4 36
119.0729 9001.4 1
120.0807 112236.9 22
132.0803 5701.1 1
134.0599 7892.6 1
135.0916 5702.9 1
144.0681 5276.1 1
146.06 303195.6 59
148.0755 11756.9 2
149.0709 57399 11
149.1075 5660.5 1
159.0918 18853.1 3
177.1022 1408672.6 276
//
