ACCESSION: MSBNK-Eawag-EQ328205
RECORD_TITLE: Cotinine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-9100000000-b5df7af1866364adb8ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
58.0288 C2H4NO+ 1 58.0287 1.2
68.0495 C4H6N+ 1 68.0495 0.36
70.0652 C4H8N+ 1 70.0651 0.35
78.0338 C5H4N+ 1 78.0338 0.19
80.0495 C5H6N+ 1 80.0495 -0.2
91.0543 C7H7+ 1 91.0542 0.81
92.0496 C6H6N+ 1 92.0495 0.92
94.0651 C6H8N+ 1 94.0651 0.05
96.0445 C5H6NO+ 1 96.0444 0.83
98.0601 C5H8NO+ 1 98.06 0.61
103.0542 C8H7+ 1 103.0542 0.23
106.0652 C7H8N+ 1 106.0651 0.7
117.0574 C8H7N+ 1 117.0573 0.51
118.0652 C8H8N+ 1 118.0651 0.29
119.073 C8H9N+ 1 119.073 0.58
120.0808 C8H10N+ 1 120.0808 0.62
128.0494 C9H6N+ 1 128.0495 -0.43
132.0808 C9H10N+ 1 132.0808 0.26
134.0602 C8H8NO+ 1 134.06 1.34
144.0683 C9H8N2+ 1 144.0682 0.56
146.0601 C9H8NO+ 1 146.06 0.61
149.071 C8H9N2O+ 1 149.0709 0.68
159.0917 C10H11N2+ 1 159.0917 0.47
177.1024 C10H13N2O+ 1 177.1022 0.68
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0386 3127631.8 5
58.0288 949633.5 1
68.0495 4157483.5 7
70.0652 22939782 43
78.0338 742155.7 1
80.0495 525163008 999
91.0543 3410000.5 6
92.0496 1074788.6 2
94.0651 1111021.8 2
96.0445 1534410.8 2
98.0601 153460000 291
103.0542 540906.6 1
106.0652 1827743.8 3
117.0574 1998666.9 3
118.0652 17124176 32
119.073 776081.1 1
120.0808 11703022 22
128.0494 586368.6 1
132.0808 980954 1
134.0602 615497.2 1
144.0683 830958.8 1
146.0601 18463842 35
149.071 3598924 6
159.0917 1883726.1 3
177.1024 42648856 81
//
