ACCESSION: MSBNK-Eawag-EQ328204
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-9300000000-8dff17db23a04392227d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
58.0287 C2H4NO+ 1 58.0287 -0.69
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 0.06
80.0495 C5H6N+ 1 80.0495 -0.2
91.0544 C7H7+ 1 91.0542 2.01
94.0652 C6H8N+ 1 94.0651 0.79
96.0444 C5H6NO+ 1 96.0444 0.21
98.0601 C5H8NO+ 1 98.06 0.51
106.0651 C7H8N+ 1 106.0651 0.14
117.0573 C8H7N+ 1 117.0573 -0.01
118.0652 C8H8N+ 1 118.0651 0.38
119.073 C8H9N+ 1 119.073 0.41
120.0808 C8H10N+ 1 120.0808 0.54
132.0807 C9H10N+ 1 132.0808 -0.19
134.0601 C8H8NO+ 1 134.06 0.3
135.0917 C8H11N2+ 1 135.0917 0.33
146.0601 C9H8NO+ 1 146.06 0.61
148.0759 C9H10NO+ 1 148.0757 1.69
149.071 C8H9N2O+ 1 149.0709 0.68
149.1074 C9H13N2+ 1 149.1073 0.57
159.0917 C10H11N2+ 1 159.0917 -0.03
160.0759 C10H10NO+ 1 160.0757 1.18
177.1024 C10H13N2O+ 1 177.1022 0.62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 1429554.6 3
58.0287 635844.9 1
68.0495 1878782.5 4
70.0651 9282109 21
80.0495 427761568 999
91.0544 943505.8 2
94.0652 1381884 3
96.0444 578635 1
98.0601 146559008 342
106.0651 1674042 3
117.0573 848436.2 1
118.0652 13494818 31
119.073 722088.6 1
120.0808 9087161 21
132.0807 569548.2 1
134.0601 814100.2 1
135.0917 721196.6 1
146.0601 29962478 69
148.0759 908242.4 2
149.071 5635073 13
149.1074 532754.3 1
159.0917 2849103.5 6
160.0759 525041.4 1
177.1024 185240688 432
//
