ACCESSION: MSBNK-LCSB-LU051105
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 75; 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 1284
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1280
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 11389148.4375
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-9100000000-a450add7e570d9254391
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.43
58.0287 C2H4NO+ 1 58.0287 -0.3
68.0494 C4H6N+ 1 68.0495 -0.7
69.0334 C4H5O+ 1 69.0335 -0.98
70.0651 C4H8N+ 1 70.0651 -0.31
74.0964 C4H12N+ 1 74.0964 -0.3
79.0543 C6H7+ 1 79.0542 1.14
80.0495 C5H6N+ 1 80.0495 -0.31
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -1.01
93.0698 C7H9+ 1 93.0699 -0.43
94.0651 C6H8N+ 1 94.0651 -0.22
96.0444 C5H6NO+ 1 96.0444 0.48
98.0601 C5H8NO+ 1 98.06 0.28
106.0652 C7H8N+ 1 106.0651 0.7
110.06 C6H8NO+ 1 110.06 -0.42
117.0573 C8H7N+ 1 117.0573 0.01
118.0651 C8H8N+ 1 118.0651 -0.02
119.0728 C8H9N+ 1 119.073 -0.94
120.0808 C8H10N+ 1 120.0808 0.31
128.0495 C9H6N+ 1 128.0495 0.33
134.06 C8H8NO+ 1 134.06 -0.63
144.068 C9H8N2+ 1 144.0682 -1.09
146.06 C9H8NO+ 1 146.06 0.04
148.0756 C9H10NO+ 1 148.0757 -0.74
149.0711 C8H9N2O+ 1 149.0709 1.14
159.0916 C10H11N2+ 1 159.0917 -0.71
177.1023 C10H13N2O+ 1 177.1022 0.22
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 6978.8 1
53.0386 49997.1 9
58.0287 22081.9 4
68.0494 34235 6
69.0334 7197.9 1
70.0651 245314.8 48
74.0964 5344.8 1
79.0543 5284.1 1
80.0495 5093348.5 999
91.0542 43229.1 8
92.0494 9327.8 1
93.0698 5430.9 1
94.0651 12477.9 2
96.0444 22269.1 4
98.0601 1301515 255
106.0652 20822.2 4
110.06 6124.6 1
117.0573 26619.2 5
118.0651 170708.8 33
119.0728 8212 1
120.0808 100422.4 19
128.0495 5152.4 1
134.06 7526.2 1
144.068 6895.9 1
146.06 142834 28
148.0756 6697.4 1
149.0711 31972.9 6
159.0916 9263.8 1
177.1023 261495.7 51
//
