ACCESSION: MSBNK-Eawag-EQ328208
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-d8ae23b724fe8d00afbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.44
53.0386 C4H5+ 1 53.0386 1.38
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 1.98
55.0417 C3H5N+ 1 55.0417 0.35
58.0288 C2H4NO+ 1 58.0287 1.03
65.0387 C5H5+ 1 65.0386 1.13
68.0495 C4H6N+ 1 68.0495 0.65
69.0336 C4H5O+ 1 69.0335 1.14
70.0652 C4H8N+ 1 70.0651 0.63
77.0386 C6H5+ 1 77.0386 0.3
78.0339 C5H4N+ 1 78.0338 0.95
79.0417 C5H5N+ 1 79.0417 0.75
80.0495 C5H6N+ 1 80.0495 0.3
89.0386 C7H5+ 1 89.0386 0.38
90.0464 C7H6+ 1 90.0464 0.43
91.0543 C7H7+ 1 91.0542 1.14
92.0496 C6H6N+ 1 92.0495 1.35
93.0574 C6H7N+ 1 93.0573 0.75
95.0493 C6H7O+ 1 95.0491 1.56
96.0445 C5H6NO+ 1 96.0444 0.83
98.0601 C5H8NO+ 1 98.06 1.02
104.0495 C7H6N+ 1 104.0495 0.23
105.0448 C6H5N2+ 1 105.0447 0.62
106.0652 C7H8N+ 1 106.0651 0.98
110.0603 C6H8NO+ 1 110.06 2
117.0574 C8H7N+ 1 117.0573 0.76
118.0652 C8H8N+ 1 118.0651 0.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0152 1159968.6 5
51.023 3468077 14
53.0386 48869880 210
54.0339 1297946.9 5
55.0179 562072.4 2
55.0417 921812.9 3
58.0288 593432.2 2
65.0387 3796075.8 16
68.0495 2711374.5 11
69.0336 880745.4 3
70.0652 22006562 94
77.0386 527371 2
78.0339 4457460 19
79.0417 2053023.8 8
80.0495 231679056 999
89.0386 1102582.4 4
90.0464 1489363.5 6
91.0543 4860763.5 20
92.0496 1000661.2 4
93.0574 1181262.2 5
95.0493 1173376.2 5
96.0445 11445177 49
98.0601 8612608 37
104.0495 448899.7 1
105.0448 549745.3 2
106.0652 685260.5 2
110.0603 259544.3 1
117.0574 4879711 21
118.0652 2534449.8 10
//
