MassBank Record: UF402304



 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: UF402304
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 CID 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$SPLASH: splash10-000t-0900000000-9099f4920ef471897461 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 88.0757 C4H10NO+ 1 88.0757 0.51 91.0542 C7H7+ 1 91.0542 -0.79 98.0963 C6H12N+ 1 98.0964 -0.98 100.112 C6H14N+ 1 100.1121 -0.91 102.0913 C5H12NO+ 1 102.0913 -0.58 103.054 C8H7+ 1 103.0542 -1.92 105.0698 C8H9+ 1 105.0699 -0.78 107.0852 C8H11+ 1 107.0855 -2.74 112.1121 C7H14N+ 1 112.1121 0.07 114.091 C6H12NO+ 1 114.0913 -3.31 115.0542 C9H7+ 1 115.0542 0.16 116.1069 C6H14NO+ 1 116.107 -0.67 117.0698 C9H9+ 1 117.0699 -0.99 119.0855 C9H11+ 1 119.0855 -0.07 128.1072 C7H14NO+ 1 128.107 1.95 130.1226 C7H16NO+ 1 130.1226 -0.47 131.0854 C10H11+ 1 131.0855 -1.06 132.0932 C10H12+ 1 132.0934 -0.84 133.1011 C10H13+ 1 133.1012 -0.63 145.1009 C11H13+ 1 145.1012 -2.25 147.1167 C11H15+ 1 147.1168 -0.62 159.1172 C12H15+ 1 159.1168 2.11 161.1325 C12H17+ 1 161.1325 0.03 187.148 C14H19+ 1 187.1481 -0.43 189.1637 C14H21+ 1 189.1638 -0.16 246.2215 C17H28N+ 1 246.2216 -0.5 248.2009 C16H26NO+ 1 248.2009 0.21 262.2166 C17H28NO+ 1 262.2165 0.06 286.2528 C20H32N+ 1 286.2529 -0.31 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 88.0757 11142.6 3 91.0542 65765.9 23 98.0963 499393.3 178 100.112 28068.4 10 102.0913 148915 53 103.054 12413.7 4 105.0698 174548.2 62 107.0852 17143.4 6 112.1121 45976.7 16 114.091 16533.2 5 115.0542 12238.6 4 116.1069 824190.4 295 117.0698 52190.1 18 119.0855 205092.5 73 128.1072 17853.1 6 130.1226 2788488.5 999 131.0854 36848.9 13 132.0932 89753.6 32 133.1011 25287.7 9 145.1009 18050.2 6 147.1167 2771839 993 159.1172 11383.6 4 161.1325 115174.7 41 187.148 15489 5 189.1637 370626.4 132 246.2215 11551.4 4 248.2009 583749.1 209 262.2166 93919 33 286.2528 89473.2 32 //