MassBank Record: UF402301



 Fenpropimorph; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402301
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4023

CH$NAME: Fenpropimorph CH$NAME: 4-[3-(4-Tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H33NO CH$EXACT_MASS: 303.2562 CH$SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 CH$LINK: CAS 67306-03-0 CH$LINK: CHEBI 50148 CH$LINK: PUBCHEM CID:91695 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82798
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.432 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 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 2.2.1
PK$SPLASH: splash10-0f6t-1903000000-01b715c061ada400c79a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.72 72.0807 C4H10N+ 1 72.0808 -1.01 81.0698 C6H9+ 1 81.0699 -1.17 86.0964 C5H12N+ 1 86.0964 -0.42 88.0757 C4H10NO+ 1 88.0757 0.33 91.0543 C7H7+ 1 91.0542 0.55 98.0964 C6H12N+ 1 98.0964 -0.05 100.1121 C6H14N+ 1 100.1121 0.16 102.0913 C5H12NO+ 1 102.0913 0.09 105.0699 C8H9+ 1 105.0699 -0.2 107.0855 C8H11+ 1 107.0855 -0.53 112.1122 C7H14N+ 1 112.1121 0.82 114.0913 C6H12NO+ 1 114.0913 -0.17 116.107 C6H14NO+ 1 116.107 0.19 117.0698 C9H9+ 1 117.0699 -0.6 119.0856 C9H11+ 1 119.0855 0.26 128.107 C7H14NO+ 1 128.107 0.16 130.1227 C7H16NO+ 1 130.1226 0.23 131.0853 C10H11+ 1 131.0855 -1.99 132.0934 C10H12+ 1 132.0934 0.31 133.1013 C10H13+ 1 133.1012 0.74 147.1168 C11H15+ 1 147.1168 -0.1 148.1201 C6H16N2O2+ 1 148.1206 -3.37 161.1326 C12H17+ 1 161.1325 0.69 189.164 C14H21+ 1 189.1638 1.05 248.201 C16H26NO+ 1 248.2009 0.39 262.2162 C17H28NO+ 1 262.2165 -1.45 286.2529 C20H32N+ 1 286.2529 -0.1 304.2637 C20H34NO+ 1 304.2635 0.85 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 70.0651 5935 5 72.0807 8849.5 8 81.0698 5343.6 4 86.0964 3862.8 3 88.0757 5223.9 4 91.0543 22476.3 21 98.0964 238787.5 223 100.1121 4086 3 102.0913 9782.9 9 105.0699 41030.3 38 107.0855 3339.1 3 112.1122 8120.1 7 114.0913 7626 7 116.107 283972.9 265 117.0698 2895.2 2 119.0856 35956.9 33 128.107 4175.3 3 130.1227 328989.6 307 131.0853 2482.2 2 132.0934 19197.8 17 133.1013 4575.4 4 147.1168 1067762.2 999 148.1201 47362.9 44 161.1326 30503.7 28 189.164 46495.8 43 248.201 11969 11 262.2162 2821 2 286.2529 3087.2 2 304.2637 823720.1 770 //