ACCESSION: MSBNK-CASMI_2016-SM869405
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8694

CH$NAME: Cotinine
CH$NAME: S-(-)-Cotinine
CH$NAME: 1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₂O
CH$EXACT_MASS: 176.09496
CH$SMILES: CN1C(CCC1=O)c1cccnc1
CH$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
CH$LINK: CAS 486-56-6
CH$LINK: PUBCHEM CID:408
CH$LINK: INCHIKEY UIKROCXWUNQSPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 395
CH$LINK: COMPTOX DTXSID6047577

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.450 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1595
MS$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 2.3.1

PK$SPLASH: splash10-004i-2900000000-bb9334268373122b4f81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.51
  80.0495 C5H6N+ 1 80.0495 0.1
  98.06 C5H8NO+ 1 98.06 -0.18
  106.065 C7H8N+ 1 106.0651 -0.72
  118.0651 C8H8N+ 1 118.0651 -0.15
  120.0808 C8H10N+ 1 120.0808 0.38
  146.06 C9H8NO+ 1 146.06 -0.33
  148.0755 C9H10NO+ 1 148.0757 -1.17
  149.0709 C8H9N2O+ 1 149.0709 -0.19
  159.0918 C10H11N2+ 1 159.0917 1.06
  177.1022 C10H13N2O+ 1 177.1022 -0.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0652 933986.4 4
  80.0495 55237492 247
  98.06 21738102 97
  106.065 336222.2 1
  118.0651 1952562.1 8
  120.0808 1153010.6 5
  146.06 6402106.5 28
  148.0755 238129.5 1
  149.0709 1267616 5
  159.0918 509602.9 2
  177.1022 222769600 999
//