ACCESSION: MSBNK-Eawag-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
//
