MassBank Record: SM840601



 Fenpropimorph; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM840601
RECORD_TITLE: Fenpropimorph; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8406

CH$NAME: Fenpropimorph CH$NAME: (2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H33NO CH$EXACT_MASS: 303.25621 CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)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 67564-91-4 CH$LINK: KEGG C18787 CH$LINK: PUBCHEM CID:93365 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N CH$LINK: CHEMSPIDER 84290
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.520 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2738 MS$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 2.3.1
PK$SPLASH: splash10-0udi-0209000000-4cdeb4c13b6aeacc5fdf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.79 57.0701 C4H9+ 1 57.0699 3.61 58.0653 C3H8N+ 1 58.0651 3.48 59.0493 C3H7O+ 1 59.0491 3.28 70.0652 C4H8N+ 1 70.0651 1.27 72.0809 C4H10N+ 1 72.0808 1.29 81.0698 C6H9+ 1 81.0699 -0.57 86.0964 C5H12N+ 1 86.0964 -0.68 88.0758 C4H10NO+ 1 88.0757 1.18 91.0542 C7H7+ 1 91.0542 -0.42 98.0965 C6H12N+ 1 98.0964 0.36 100.1121 C6H14N+ 1 100.1121 -0.19 102.0913 C5H12NO+ 1 102.0913 -0.18 105.0699 C8H9+ 1 105.0699 0.12 107.0855 C8H11+ 1 107.0855 0.13 112.1122 C7H14N+ 1 112.1121 0.86 116.107 C6H14NO+ 1 116.107 0.46 119.0855 C9H11+ 1 119.0855 0.16 130.1227 C7H16NO+ 1 130.1226 0.37 132.0934 C10H12+ 1 132.0934 0.35 147.1168 C11H15+ 1 147.1168 0.04 161.1326 C12H17+ 1 161.1325 0.97 189.1638 C14H21+ 1 189.1638 0.05 248.2008 C16H26NO+ 1 248.2009 -0.2 304.2637 C20H34NO+ 1 304.2635 0.64 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 56.0497 346169.1 1 57.0701 8177559 29 58.0653 431137 1 59.0493 674187.9 2 70.0652 1027561.8 3 72.0809 1339608.6 4 81.0698 344935.2 1 86.0964 295455.8 1 88.0758 763760.5 2 91.0542 1431345.5 5 98.0965 12659421 45 100.1121 367815.1 1 102.0913 1175719.4 4 105.0699 3611253.5 12 107.0855 488215.2 1 112.1122 568346.2 2 116.107 12340325 43 119.0855 4430296.5 15 130.1227 17522074 62 132.0934 2212662 7 147.1168 41210912 146 161.1326 1358704.8 4 189.1638 1618989.4 5 248.2008 399032.6 1 304.2637 280585792 999 //