ACCESSION: MSBNK-Athens_Univ-AU251306
RECORD_TITLE: Melperon; LC-ESI-QTOF; MS2; CE: Ramp 20.3-30.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.3-30.5 eV
AC$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 5.113 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$FOCUSED_ION: BASE_PEAK 264.1772
MS$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$SPLASH: splash10-01b9-0920000000-f5d06c8256e19c41a7d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.1124 C6H14N+ 2 100.1121 3.07
  123.0245 C7H4FO+ 2 123.0241 3.8
  124.0275 C6[13]CH4FO+ 1 124.028 -4.01
  165.0721 C13H9+ 2 165.0699 13.41
  166.0737 C12[13]CH9+ 1 166.0738 -0.47
  167.0765 C11[13]C2H9+ 1 167.0771 -3.95
  246.1647 C16H21FN+ 1 246.1653 -2.11
  264.1764 C16H23FNO+ 1 264.1758 2.29
  265.1792 C15[13]CH23FNO+ 1 265.1797 -1.84
  266.1818 C14[13]C2H23FNO+ 1 266.1831 -4.85
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  100.1124 93608 55
  123.0245 1579200 941
  124.0275 140804 83
  165.0721 1675272 999
  166.0737 262756 156
  167.0765 14480 8
  246.1647 11020 6
  264.1764 737408 439
  265.1792 154628 92
  266.1818 10536 6
//