ACCESSION: MSBNK-LCSB-LU051103
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 45; 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 1277
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 12261369.59375
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$SPLASH: splash10-0059-6900000000-4896f90ab1f0e6c4ff87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.96
  68.0495 C4H6N+ 1 68.0495 -0.25
  70.0651 C4H8N+ 1 70.0651 -0.75
  74.0964 C4H12N+ 1 74.0964 0.21
  80.0494 C5H6N+ 1 80.0495 -1.16
  91.0543 C7H7+ 1 91.0542 0.94
  94.0651 C6H8N+ 1 94.0651 0.03
  98.06 C5H8NO+ 1 98.06 -0.57
  106.0651 C7H8N+ 1 106.0651 -0.38
  118.065 C8H8N+ 1 118.0651 -1.12
  119.073 C8H9N+ 1 119.073 0.66
  120.0808 C8H10N+ 1 120.0808 -0.2
  134.0598 C8H8NO+ 1 134.06 -2
  135.0917 C8H11N2+ 1 135.0917 0.03
  146.06 C9H8NO+ 1 146.06 -0.48
  148.0757 C9H10NO+ 1 148.0757 0.39
  149.0709 C8H9N2O+ 1 149.0709 -0.49
  159.0914 C10H11N2+ 1 159.0917 -1.96
  160.0757 C10H10NO+ 1 160.0757 -0.08
  177.1021 C10H13N2O+ 1 177.1022 -0.73
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0287 10691.6 2
  68.0495 7344.1 1
  70.0651 37729.5 8
  74.0964 5838.7 1
  80.0494 2689253 613
  91.0543 5076.3 1
  94.0651 7180.7 1
  98.06 1005702.4 229
  106.0651 7798.7 1
  118.065 102837.2 23
  119.073 12613.9 2
  120.0808 54982.8 12
  134.0598 6446.6 1
  135.0917 4900.2 1
  146.06 311961.3 71
  148.0757 11650.8 2
  149.0709 53058.6 12
  159.0914 20122.3 4
  160.0757 8814.9 2
  177.1021 4380298.5 999
//