MassBank Record: SM846103



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


ACCESSION: SM846103
RECORD_TITLE: Fenpropidin; 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 8461

CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H31N CH$EXACT_MASS: 273.24565 CH$SMILES: CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: CHEBI 83291 CH$LINK: KEGG C18726 CH$LINK: PUBCHEM CID:91694 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82797
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.162 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.2524 MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529 MS$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: splash10-00di-1190000000-55e37a8bb6339dc88cca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.08 69.07 C5H9+ 1 69.0699 1.17 84.0807 C5H10N+ 1 84.0808 -0.33 85.089 C5H11N+ 1 85.0886 4.2 86.0964 C5H12N+ 1 86.0964 -0.06 91.0542 C7H7+ 1 91.0542 -0.26 105.0699 C8H9+ 1 105.0699 -0.17 119.0855 C9H11+ 1 119.0855 -0.16 132.0932 C10H12+ 1 132.0934 -1.15 147.1168 C11H15+ 1 147.1168 -0.37 161.1325 C12H17+ 1 161.1325 0.02 189.1637 C14H21+ 1 189.1638 -0.19 218.1902 C15H24N+ 1 218.1903 -0.68 259.2295 C18H29N+ 1 259.2295 0.36 274.2529 C19H32N+ 1 274.2529 -0.2 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 57.0701 26450568 25 69.07 3142695 3 84.0807 2455724.2 2 85.089 1284673 1 86.0964 98193256 95 91.0542 3653025.5 3 105.0699 8534684 8 119.0855 9638964 9 132.0932 5208664 5 147.1168 135855792 132 161.1325 4492525 4 189.1637 4748242.5 4 218.1902 2871023.2 2 259.2295 1062042.9 1 274.2529 1025798464 999 //