MassBank Record: UF402302



 Fenpropimorph; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402302
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 80; 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
PUBLICATION: 
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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$SPLASH: splash10-5z00000000-39af7489cf29ff80ad70 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.065 C4H8N+ 1 70.0651 -1.38 72.0807 C4H10N+ 1 72.0808 -1.33 81.0698 C6H9+ 1 81.0699 -0.6 86.0965 C5H12N+ 1 86.0964 1.09 88.0757 C4H10NO+ 1 88.0757 0.07 91.0542 C7H7+ 1 91.0542 -0.04 98.0964 C6H12N+ 1 98.0964 -0.36 100.1121 C6H14N+ 1 100.1121 0.69 102.0914 C5H12NO+ 1 102.0913 0.62 103.0543 C8H7+ 1 103.0542 0.23 105.0698 C8H9+ 1 105.0699 -0.49 107.0855 C8H11+ 1 107.0855 -0.67 112.1121 C7H14N+ 1 112.1121 0 114.0913 C6H12NO+ 1 114.0913 -0.03 115.0541 C9H7+ 1 115.0542 -0.9 116.107 C6H14NO+ 1 116.107 0.19 117.0699 C9H9+ 1 117.0699 -0.15 119.0855 C9H11+ 1 119.0855 -0.32 128.1067 C7H14NO+ 1 128.107 -2.34 130.1227 C7H16NO+ 1 130.1226 0.11 131.0856 C10H11+ 1 131.0855 0.57 132.0933 C10H12+ 1 132.0934 -0.15 145.1012 C11H13+ 1 145.1012 0.28 147.1168 C11H15+ 1 147.1168 -0.41 148.1201 C6H16N2O2+ 1 148.1206 -3.78 159.1169 C12H15+ 1 159.1168 0.77 161.1325 C12H17+ 1 161.1325 0.12 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 70.065 25962.1 15 72.0807 16164.4 9 81.0698 20974.7 12 86.0965 8016 4 88.0757 9373.8 5 91.0542 131364.5 79 98.0964 453576.1 274 100.1121 4087 2 102.0914 18661.3 11 103.0543 3351.4 2 105.0698 508754.2 308 107.0855 95128.1 57 112.1121 9758.8 5 114.0913 4296.1 2 115.0541 3426.8 2 116.107 90933.3 55 117.0699 276326.6 167 119.0855 651919.4 395 128.1067 4726.4 2 130.1227 91659.4 55 131.0856 35111.7 21 132.0933 916371.2 555 145.1012 35057.3 21 147.1168 1648353.5 999 148.1201 129565.5 78 159.1169 18178.9 11 161.1325 32374.6 19 //