ACCESSION: MSBNK-Athens_Univ-AU228304
RECORD_TITLE: Cotinine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2283

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$EXACT_MASS: 176.0949630
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 177.1018
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-014i-0900000000-03fa332168cbdb34aefe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0488 C8H6N+ 1 116.0495 -5.79
  117.0564 C8H7N+ 1 117.0573 -7.39
  118.064 C8H8N+ 1 118.0651 -9.36
  119.0583 C7H7N2+ 1 119.0604 -17.49
  119.0692 C7[13]CH8N+ 1 119.069 1.07
  120.0797 C8H10N+ 1 120.0808 -9.23
  128.0486 C9H6N+ 1 128.0495 -6.83
  130.0636 C9H8N+ 1 130.0651 -11.65
  131.0619 C8H7N2+ 1 131.0604 11.79
  132.0796 C9H10N+ 1 132.0808 -9.02
  133.0744 C8H9N2+ 1 133.076 -12.13
  134.0589 C8H8NO+ 1 134.06 -8.17
  143.0594 C9H7N2+ 1 143.0604 -6.85
  144.0671 C9H8N2+ 1 144.0682 -7.53
  145.0733 C9H9N2+ 1 145.076 -18.67
  146.059 C9H8NO+ 1 146.06 -7.44
  149.0691 C8H9N2O+ 1 149.0709 -12.05
  157.0753 C10H9N2+ 1 157.076 -4.65
  159.092 C10H11N2+ 1 159.0917 1.81
  177.1013 C10H13N2O+ 1 177.1022 -5.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  116.0488 364 40
  117.0564 7632 853
  118.064 8932 999
  119.0583 332 37
  119.0692 704 78
  120.0797 4796 536
  128.0486 1112 124
  130.0636 1232 137
  131.0619 388 43
  132.0796 556 62
  133.0744 784 87
  134.0589 1396 156
  143.0594 644 72
  144.0671 1688 188
  145.0733 680 76
  146.059 5480 612
  149.0691 1292 144
  157.0753 316 35
  159.092 648 72
  177.1013 2944 329
//