ACCESSION: MSBNK-Eawag-EQ328206
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-c085d5b8beb753c84eb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.13
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 0.44
56.0495 C3H6N+ 1 56.0495 0.44
58.0287 C2H4NO+ 1 58.0287 0
65.0386 C5H5+ 1 65.0386 0.21
68.0495 C4H6N+ 1 68.0495 0.06
69.0335 C4H5O+ 1 69.0335 -0.02
70.0651 C4H8N+ 1 70.0651 0.2
78.0338 C5H4N+ 1 78.0338 0.19
79.0416 C5H5N+ 1 79.0417 -1.15
80.0494 C5H6N+ 1 80.0495 -0.32
91.0543 C7H7+ 1 91.0542 0.92
92.0496 C6H6N+ 1 92.0495 1.03
93.0573 C6H7N+ 1 93.0573 0.1
94.0652 C6H8N+ 1 94.0651 1
96.0444 C5H6NO+ 1 96.0444 0.21
98.0601 C5H8NO+ 1 98.06 0.4
106.0652 C7H8N+ 1 106.0651 0.32
110.0601 C6H8NO+ 1 110.06 0.54
117.0573 C8H7N+ 1 117.0573 0.42
118.0651 C8H8N+ 1 118.0651 0.12
120.0808 C8H10N+ 1 120.0808 0.54
128.0494 C9H6N+ 1 128.0495 -0.75
130.0651 C9H8N+ 1 130.0651 0.11
134.0601 C8H8NO+ 1 134.06 0.37
144.0682 C9H8N2+ 1 144.0682 0.14
146.0601 C9H8NO+ 1 146.06 0.55
149.071 C8H9N2O+ 1 149.0709 0.61
159.0917 C10H11N2+ 1 159.0917 -0.09
177.1022 C10H13N2O+ 1 177.1022 0.06
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0229 505672.6 1
53.0023 700087.2 1
53.0386 7628402 15
56.0495 558371.4 1
58.0287 770814.4 1
65.0386 512246.1 1
68.0495 4100761 8
69.0335 1255661.1 2
70.0651 34481776 71
78.0338 1127311.6 2
79.0416 484199.6 1
80.0494 481823200 999
91.0543 5437050 11
92.0496 1418703.9 2
93.0573 668866.6 1
94.0652 957667 1
96.0444 3365165.2 6
98.0601 110966888 230
106.0652 2018749.8 4
110.0601 705284.1 1
117.0573 4014467.8 8
118.0651 13447050 27
120.0808 7496601.5 15
128.0494 513424.6 1
130.0651 737630.8 1
134.0601 583289.4 1
144.0682 715708.1 1
146.0601 6317386 13
149.071 1547621.2 3
159.0917 573905 1
177.1022 5256892.5 10
//
