ACCESSION: MSBNK-UFZ-UF413004
RECORD_TITLE: Cotinine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4130

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=CC=CN=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
CH$LINK: COMPTOX DTXSID1047576

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.635 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 177.1029
MS$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 2.2.1

PK$SPLASH: splash10-0002-9800000000-c91b9d469f37c71e14eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0654 C4H8N+ 1 70.0651 3.31
  80.0498 C5H6N+ 1 80.0495 3.97
  98.0604 C5H8NO+ 1 98.06 3.93
  118.0657 C8H8N+ 1 118.0651 4.51
  146.0607 C9H8NO+ 1 146.06 4.5
  147.0059 C6HN3O2+ 1 147.0063 -2.93
  148.0763 C9H10NO+ 1 148.0757 4.37
  149.0716 C8H9N2O+ 1 149.0709 4.13
  159.0924 C10H11N2+ 1 159.0917 4.55
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0654 4234.2 8
  80.0498 330316.8 675
  98.0604 374611.4 766
  118.0657 61883.3 126
  146.0607 488250.5 999
  147.0059 3932 8
  148.0763 6773.1 13
  149.0716 99517.5 203
  159.0924 15829.8 32
//