ACCESSION: MSBNK-Athens_Univ-AU251305
RECORD_TITLE: Melperon; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2513

CH$NAME: Melperon
CH$NAME: Melperone
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: 263.1685425
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: CHEBI 93626
CH$LINK: KEGG D07309
CH$LINK: PUBCHEM CID:15387
CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14646
CH$LINK: COMPTOX DTXSID0023298

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.110 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 264.1769
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1758
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-40d3f66037f9737ae208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0237 C10H3+ 2 123.0229 6.54
  124.0266 C9[13]CH3+ 1 124.0268 -1.95
  165.0697 C13H9+ 2 165.0699 -1.02
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.0237 2347848 999
  124.0266 148976 63
  165.0697 81036 34
//