ACCESSION: MSBNK-Athens_Univ-AU258903
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2589

CH$NAME: Fenpropidin
CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₃₁N
CH$EXACT_MASS: 273.2456500
CH$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$LINK: CHEMSPIDER 82797
CH$LINK: COMPTOX DTXSID9058157

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.426 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$FOCUSED_ION: BASE_PEAK 207.1485
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
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$SPLASH: splash10-00di-0390000000-568049f5f42464e9a763
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0688 C9H9+ 1 117.0699 -8.9
  119.0845 C9H11+ 1 119.0855 -8.87
  132.092 C10H12+ 1 132.0934 -9.97
  147.1157 C11H15+ 1 147.1168 -7.53
  148.1188 C10[13]CH15+ 1 148.1207 -12.8
  161.1308 C12H17+ 1 161.1325 -10.6
  189.1625 C14H21+ 1 189.1638 -6.86
  218.1895 C15H24N+ 1 218.1903 -3.6
  274.2524 C19H32N+ 1 274.2529 -1.75
  275.2559 C18[13]CH32N+ 1 275.2568 -3.48
  276.2589 C17[13]C2H32N+ 1 276.2602 -4.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  117.0688 5924 6
  119.0845 16340 18
  132.092 24448 27
  147.1157 334248 369
  148.1188 36860 40
  161.1308 9424 10
  189.1625 15672 17
  218.1895 5792 6
  274.2524 902680 999
  275.2559 170028 188
  276.2589 12608 13
//