MassBank Record: UF402303



 Fenpropimorph; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402303
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 35; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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$SPLASH: splash10-1m2z000000-969288f065ea3db41ac6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 0.21 98.0964 C6H12N+ 1 98.0964 -0.28 100.1121 C6H14N+ 1 100.1121 0.16 102.0913 C5H12NO+ 1 102.0913 -0.06 105.0698 C8H9+ 1 105.0699 -0.49 107.0858 C8H11+ 1 107.0855 2.18 112.112 C7H14N+ 1 112.1121 -0.82 116.107 C6H14NO+ 1 116.107 -0.01 117.0699 C9H9+ 1 117.0699 0.31 119.0855 C9H11+ 1 119.0855 0 128.1072 C7H14NO+ 1 128.107 1.95 130.1226 C7H16NO+ 1 130.1226 0 131.0856 C10H11+ 1 131.0855 0.34 132.0934 C10H12+ 1 132.0934 0.08 133.1011 C10H13+ 1 133.1012 -0.29 145.1007 C11H13+ 1 145.1012 -3.3 147.1168 C11H15+ 1 147.1168 -0.1 161.1326 C12H17+ 1 161.1325 0.88 187.1486 C14H19+ 1 187.1481 2.34 189.1639 C14H21+ 1 189.1638 0.81 246.2218 C17H28N+ 1 246.2216 0.87 248.2012 C16H26NO+ 1 248.2009 1.13 262.2167 C17H28NO+ 1 262.2165 0.64 286.2532 C20H32N+ 1 286.2529 0.86 304.2637 C20H34NO+ 1 304.2635 0.55 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 91.0542 24329.5 4 98.0964 298940.2 51 100.1121 17431.5 2 102.0913 83775.6 14 105.0698 74324.4 12 107.0858 6813.1 1 112.112 19429.9 3 116.107 336963.6 57 117.0699 15816.2 2 119.0855 99451.8 17 128.1072 9667.8 1 130.1226 1403251.4 239 131.0856 18463.6 3 132.0934 46800.6 8 133.1011 18890.4 3 145.1007 6930.9 1 147.1168 1396288.9 238 161.1326 59133.1 10 187.1486 9986.4 1 189.1639 200878.5 34 246.2218 8129.8 1 248.2012 301154.7 51 262.2167 54705.4 9 286.2532 47505.5 8 304.2637 5843187.5 999 //