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MassBank Record: EQ328209

Cotinine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ328209
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-001i-9000000000-6580ec0ab52bbdadc140
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.57
  51.023 C4H3+ 1 51.0229 1.05
  52.0309 C4H4+ 1 52.0308 1.89
  53.0386 C4H5+ 1 53.0386 1.01
  53.9975 C2NO+ 1 53.9974 0.74
  54.0339 C3H4N+ 1 54.0338 0.45
  55.0179 C3H3O+ 1 55.0178 1.25
  55.0417 C3H5N+ 1 55.0417 0.35
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0288 C2H4NO+ 1 58.0287 0.17
  65.0386 C5H5+ 1 65.0386 0.36
  66.0464 C5H6+ 1 66.0464 0.13
  67.0417 C4H5N+ 1 67.0417 0.44
  68.0495 C4H6N+ 1 68.0495 -0.23
  69.0336 C4H5O+ 1 69.0335 1
  70.0651 C4H8N+ 1 70.0651 0.2
  77.0386 C6H5+ 1 77.0386 -0.09
  78.0339 C5H4N+ 1 78.0338 0.31
  79.0417 C5H5N+ 1 79.0417 0.25
  80.0495 C5H6N+ 1 80.0495 0.05
  83.0365 C4H5NO+ 1 83.0366 -0.42
  89.0386 C7H5+ 1 89.0386 0.49
  90.0464 C7H6+ 1 90.0464 0.32
  91.0543 C7H7+ 1 91.0542 0.81
  92.0496 C6H6N+ 1 92.0495 1.13
  93.0573 C6H7N+ 1 93.0573 0.32
  95.0491 C6H7O+ 1 95.0491 -0.22
  96.0444 C5H6NO+ 1 96.0444 0.41
  98.0601 C5H8NO+ 1 98.06 0.4
  104.0494 C7H6N+ 1 104.0495 -0.25
  105.0447 C6H5N2+ 1 105.0447 -0.33
  106.0652 C7H8N+ 1 106.0651 0.7
  117.0574 C8H7N+ 1 117.0573 0.85
  118.0652 C8H8N+ 1 118.0651 0.54
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.0152 1985425.5 20
  51.023 6513736.5 65
  52.0309 721895.6 7
  53.0386 45053388 455
  53.9975 135480.9 1
  54.0339 2520435 25
  55.0179 579770.2 5
  55.0417 1273036.9 12
  56.0494 128083.5 1
  58.0288 406999.8 4
  65.0386 2837096.2 28
  66.0464 134012.5 1
  67.0417 391201.2 3
  68.0495 1795653.6 18
  69.0336 486906.4 4
  70.0651 7096012.5 71
  77.0386 500047.4 5
  78.0339 3758228.8 37
  79.0417 2014444.2 20
  80.0495 98861560 999
  83.0365 111667.2 1
  89.0386 2247008 22
  90.0464 1275855.1 12
  91.0543 2317271 23
  92.0496 527647.1 5
  93.0573 927028.9 9
  95.0491 534058.9 5
  96.0444 9222157 93
  98.0601 1293226.4 13
  104.0494 198248.6 2
  105.0447 443120.7 4
  106.0652 188711.4 1
  117.0574 2259340.5 22
  118.0652 1150898.2 11
//

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