ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID0023298

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//