MassBank Record: EA014606



 Fenpropimorph; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014606
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 146

CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H33NO CH$EXACT_MASS: 303.2557 CH$SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67306-03-0 CH$LINK: CHEBI 50145 CH$LINK: PUBCHEM CID:93365 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N CH$LINK: CHEMSPIDER 84290
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 9.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.2639 MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-1900000000-6ac5f9689ed1fcfb77ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -2.06 57.0698 C4H9+ 1 57.0699 -0.82 59.0492 C3H7O+ 1 59.0491 0.66 70.0652 C4H8N+ 1 70.0651 1.35 72.0807 C4H10N+ 1 72.0808 -1.19 79.0546 C6H7+ 1 79.0542 4.47 81.0701 C6H9+ 1 81.0699 2.38 86.0964 C5H12N+ 1 86.0964 -0.76 88.0755 C4H10NO+ 1 88.0757 -2.5 91.0543 C7H7+ 1 91.0542 0.92 93.0701 C7H9+ 1 93.0699 2.72 98.0965 C6H12N+ 1 98.0964 0.35 102.0913 C5H12NO+ 1 102.0913 -0.49 105.0699 C8H9+ 1 105.0699 0.22 107.0855 C8H11+ 1 107.0855 -0.53 112.1116 C7H14N+ 1 112.1121 -4.07 116.107 C6H14NO+ 1 116.107 0.43 117.0699 C9H9+ 1 117.0699 0.11 119.0856 C9H11+ 1 119.0855 0.61 130.1227 C7H16NO+ 1 130.1226 0.46 131.0856 C10H11+ 1 131.0855 0.41 132.0934 C10H12+ 1 132.0934 0.44 145.1017 C11H13+ 1 145.1012 3.81 146.1096 C11H14+ 1 146.109 4.3 147.1169 C11H15+ 1 147.1168 0.7 159.1172 C12H15+ 1 159.1168 2.22 161.1322 C12H17+ 1 161.1325 -1.72 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 56.0494 50656.5 7 57.0698 409587 60 59.0492 60761 8 70.0652 125295.4 18 72.0807 71963.2 10 79.0546 39307 5 81.0701 64343.1 9 86.0964 37640 5 88.0755 38596.4 5 91.0543 342341.2 50 93.0701 43946.6 6 98.0965 1881170.4 275 102.0913 62470.6 9 105.0699 1502422.5 220 107.0855 222863.2 32 112.1116 33309.6 4 116.107 455125.6 66 117.0699 550457.8 80 119.0856 1855896.1 272 130.1227 598288.6 87 131.0856 66220.1 9 132.0934 2358680.6 346 145.1017 128806.9 18 146.1096 47269.2 6 147.1169 6809490.3 999 159.1172 47250 6 161.1322 168130.3 24 //