MassBank Record: SM849401



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


ACCESSION: SM849401
RECORD_TITLE: Melperon; 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 8494

CH$NAME: Melperon CH$NAME: 1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H22FNO CH$EXACT_MASS: 263.16854 CH$SMILES: CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1 CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: KEGG D07309 CH$LINK: PUBCHEM CID:15387 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14646
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 6.331 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1755 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1758 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$SPLASH: splash10-0300-0940000000-5f2b3e89368f333f4076 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0289 C6H4F+ 1 95.0292 -2.96 100.1121 C6H14N+ 1 100.1121 0.2 123.0241 C7H4FO+ 1 123.0241 0.1 165.0711 C10H10FO+ 1 165.071 0.29 246.1658 C16H21FN+ 1 246.1653 2.16 264.1759 C16H23FNO+ 1 264.1758 0.22 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 95.0289 632371.4 3 100.1121 4936264 26 123.0241 100986512 539 165.0711 187132208 999 246.1658 431659.2 2 264.1759 135088512 721 //