MassBank Record: EA014613



 Fenpropimorph; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014613
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-015a-1900000000-93e8c7c09e427337fa34 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.12 56.0494 C3H6N+ 1 56.0495 -1.71 57.0698 C4H9+ 1 57.0699 -1.69 58.0651 C3H8N+ 1 58.0651 -0.79 59.0491 C3H7O+ 1 59.0491 -1.21 70.0651 C4H8N+ 1 70.0651 -0.65 72.0807 C4H10N+ 1 72.0808 -1.47 79.0542 C6H7+ 1 79.0542 -0.34 81.0698 C6H9+ 1 81.0699 -0.82 88.0756 C4H10NO+ 1 88.0757 -1.25 91.0542 C7H7+ 1 91.0542 -0.62 93.0697 C7H9+ 1 93.0699 -2.22 98.0964 C6H12N+ 1 98.0964 -0.57 102.0914 C5H12NO+ 1 102.0913 0.58 104.062 C8H8+ 1 104.0621 -0.4 105.0699 C8H9+ 1 105.0699 -0.25 107.0854 C8H11+ 1 107.0855 -0.72 115.0541 C9H7+ 1 115.0542 -1.27 116.1069 C6H14NO+ 1 116.107 -0.61 117.0698 C9H9+ 1 117.0699 -0.4 119.0855 C9H11+ 1 119.0855 -0.31 130.1226 C7H16NO+ 1 130.1226 -0.62 131.0855 C10H11+ 1 131.0855 -0.59 132.0933 C10H12+ 1 132.0934 -0.32 145.1011 C11H13+ 1 145.1012 -0.74 146.1089 C11H14+ 1 146.109 -0.63 147.1168 C11H15+ 1 147.1168 -0.25 159.1168 C12H15+ 1 159.1168 0.15 161.1325 C12H17+ 1 161.1325 0.27 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 55.0541 19613.9 7 56.0494 49824.8 19 57.0698 218561 84 58.0651 23124 8 59.0491 33431.3 12 70.0651 75422.3 29 72.0807 16597.1 6 79.0542 63264.2 24 81.0698 37983.9 14 88.0756 10810.7 4 91.0542 346022.6 134 93.0697 27248.4 10 98.0964 512247.8 198 102.0914 21744.8 8 104.062 86078 33 105.0699 1119349.8 434 107.0854 195864.5 76 115.0541 23749.1 9 116.1069 50576.7 19 117.0698 1596442.9 620 119.0855 1425765.6 553 130.1226 59968.1 23 131.0855 115246.1 44 132.0933 2571911.8 999 145.1011 60925.1 23 146.1089 41345.7 16 147.1168 1562258.8 606 159.1168 39020.1 15 161.1325 34739.5 13 //