ACCESSION: MSBNK-Eawag-EQ328207
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9000000000-3828809cc3974a5ee49d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.85
53.0386 C4H5+ 1 53.0386 0.82
55.0417 C3H5N+ 1 55.0417 0.35
58.0288 C2H4NO+ 1 58.0287 0.17
65.0386 C5H5+ 1 65.0386 0.67
68.0495 C4H6N+ 1 68.0495 0.21
69.0334 C4H5O+ 1 69.0335 -0.74
70.0652 C4H8N+ 1 70.0651 0.35
78.0339 C5H4N+ 1 78.0338 1.08
79.0416 C5H5N+ 1 79.0417 -0.64
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 -0.2
90.0464 C7H6+ 1 90.0464 0.54
91.0543 C7H7+ 1 91.0542 0.81
92.0496 C6H6N+ 1 92.0495 0.92
93.0573 C6H7N+ 1 93.0573 0.42
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.75
96.0444 C5H6NO+ 1 96.0444 0.52
98.0601 C5H8NO+ 1 98.06 0.71
103.0543 C8H7+ 1 103.0542 0.42
105.0447 C6H5N2+ 1 105.0447 0.24
106.0652 C7H8N+ 1 106.0651 0.23
110.0602 C6H8NO+ 1 110.06 1.36
117.0574 C8H7N+ 1 117.0573 0.59
118.0652 C8H8N+ 1 118.0651 0.38
120.0809 C8H10N+ 1 120.0808 0.78
146.06 C9H8NO+ 1 146.06 -0.14
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
51.023 995949.6 2
53.0386 24015988 67
55.0417 498883.4 1
58.0288 546238 1
65.0386 2191860 6
68.0495 4406736 12
69.0334 1003864.9 2
70.0652 35691564 100
78.0339 2650432 7
79.0416 1182607.9 3
79.0543 451395.8 1
80.0495 354456320 999
90.0464 470161.9 1
91.0543 6956424.5 19
92.0496 1068742.2 3
93.0573 1218169.5 3
94.0651 496448.6 1
95.0491 471161.9 1
96.0444 8301812 23
98.0601 37664124 106
103.0543 548014.5 1
105.0447 503183.1 1
106.0652 1587781 4
110.0602 895267.2 2
117.0574 5272046.5 14
118.0652 5380445.5 15
120.0809 2097242.2 5
146.06 796156.6 2
//
