ACCESSION: MSBNK-Athens_Univ-AU228306
RECORD_TITLE: Cotinine; LC-ESI-QTOF; MS2; CE: Ramp 17.2-25.8 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 Ramp 17.2-25.8 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$CHROMATOGRAPHY: RETENTION_TIME 3.590 min
AC$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 177.1017
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$SPLASH: splash10-004i-0900000000-ec572d94cf151fcc911b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0563 C8H7N+ 1 117.0573 -8.21
118.0643 C8H8N+ 1 118.0651 -7.04
119.0684 C7[13]CH8N+ 1 119.069 -5.52
120.08 C8H10N+ 1 120.0808 -6.75
121.0826 C7[13]CH10N+ 1 121.0847 -17.14
122.0819 C7H10N2+ 1 122.0838 -15.85
128.0487 C9H6N+ 1 128.0495 -5.83
130.0643 C9H8N+ 1 130.0651 -6.59
131.059 C8H7N2+ 1 131.0604 -10.37
132.0794 C9H10N+ 1 132.0808 -10.33
133.0744 C8H9N2+ 1 133.076 -12.52
134.0455 C7H6N2O+ 1 134.0475 -14.73
134.0585 C8H8NO+ 1 134.06 -11.49
135.0908 C8H11N2+ 1 135.0917 -6.6
143.0583 C9H7N2+ 1 143.0604 -14.28
144.0668 C9H8N2+ 1 144.0682 -10.05
145.0516 C9H7NO+ 1 145.0522 -4.14
145.0738 C9H9N2+ 1 145.076 -15.08
146.0587 C9H8NO+ 1 146.06 -9.23
147.0625 C8[13]CH8NO+ 1 147.0639 -9.92
148.0741 C9H10NO+ 1 148.0757 -11.03
149.0695 C8H9N2O+ 1 149.0709 -9.82
149.1066 C9H13N2+ 1 149.1073 -4.9
150.0726 C7[13]CH9N2O+ 1 150.0748 -14.91
159.0905 C10H11N2+ 1 159.0917 -7.29
160.0739 C10H10NO+ 1 160.0757 -11.05
162.0766 C9H10N2O+ 1 162.0788 -13.1
177.1011 C10H13N2O+ 1 177.1022 -6.38
178.1038 C9[13]CH13N2O+ 1 178.1061 -13.39
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
117.0563 8364 82
118.0643 21692 213
119.0684 2164 21
120.08 12604 124
121.0826 1396 13
122.0819 716 7
128.0487 1524 15
130.0643 1552 15
131.059 728 7
132.0794 988 9
133.0744 900 8
134.0455 528 5
134.0585 2380 23
135.0908 1084 10
143.0583 532 5
144.0668 3412 33
145.0516 904 8
145.0738 808 7
146.0587 36492 359
147.0625 3708 36
148.0741 1964 19
149.0695 7524 74
149.1066 876 8
150.0726 1104 10
159.0905 3564 35
160.0739 536 5
162.0766 676 6
177.1011 101308 999
178.1038 10104 99
//
