ACCESSION: MSBNK-Eawag-EQ328203
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3282

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$EXACT_MASS: 176.09496
CH$SMILES: CN1[C@@H](CCC1=O)c2cccnc2
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
CH$LINK: COMPTOX DTXSID1047576

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 177.1022
MS$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 1.9.6

PK$SPLASH: splash10-004i-4900000000-f985579b15605d36c190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0.06
  80.0494 C5H6N+ 1 80.0495 -0.32
  94.0652 C6H8N+ 1 94.0651 0.9
  98.0601 C5H8NO+ 1 98.06 0.4
  106.0651 C7H8N+ 1 106.0651 -0.15
  118.0651 C8H8N+ 1 118.0651 0.12
  119.073 C8H9N+ 1 119.073 0.83
  120.0808 C8H10N+ 1 120.0808 0.54
  146.0601 C9H8NO+ 1 146.06 0.55
  148.0759 C9H10NO+ 1 148.0757 1.28
  149.071 C8H9N2O+ 1 149.0709 0.68
  159.0917 C10H11N2+ 1 159.0917 -0.03
  160.0755 C10H10NO+ 1 160.0757 -1.25
  177.1023 C10H13N2O+ 1 177.1022 0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.0651 2441681.8 3
  80.0494 252717984 399
  94.0652 726865.5 1
  98.0601 107815232 170
  106.0651 1117158.8 1
  118.0651 8085482 12
  119.073 852067 1
  120.0808 5244991 8
  146.0601 34732808 54
  148.0759 1153506.5 1
  149.071 6833069 10
  159.0917 2580946.2 4
  160.0755 1037465.7 1
  177.1023 632128320 999
//