ACCESSION: MSBNK-Athens_Univ-AU258904
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.402 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$SPLASH: splash10-0002-0900000000-b198eef6a2aa17924519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.67
  117.0692 C9H9+ 1 117.0699 -6.09
  118.0724 C8[13]CH9+ 1 118.0738 -11.45
  119.0848 C9H11+ 1 119.0855 -6.27
  120.0879 C8[13]CH11+ 1 120.0894 -12.99
  131.0843 C10H11+ 1 131.0855 -9.02
  132.0924 C10H12+ 1 132.0934 -7.27
  133.0955 C9[13]CH12+ 1 133.0973 -12.86
  145.0998 C11H13+ 1 145.1012 -9.43
  146.1066 C11H14+ 1 146.109 -16.12
  147.1158 C11H15+ 1 147.1168 -6.74
  148.119 C10[13]CH15+ 1 148.1207 -11.36
  149.1214 C9[13]C2H15+ 1 149.1241 -17.82
  159.1156 C12H15+ 1 159.1168 -7.93
  161.1311 C12H17+ 1 161.1325 -8.57
  162.1344 C11[13]CH17+ 1 162.1364 -11.94
  189.1622 C14H21+ 1 189.1638 -8.11
  218.1876 C15H24N+ 1 218.1903 -12.29
  274.2519 C19H32N+ 1 274.2529 -3.82
  275.2552 C18[13]CH32N+ 1 275.2568 -6.04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  115.0536 9164 25
  117.0692 30756 85
  118.0724 3872 10
  119.0848 56832 158
  120.0879 6584 18
  131.0843 7472 20
  132.0924 123696 344
  133.0955 12772 35
  145.0998 6492 18
  146.1066 3116 8
  147.1158 358372 999
  148.119 41020 114
  149.1214 2336 6
  159.1156 3072 8
  161.1311 10868 30
  162.1344 1808 5
  189.1622 3840 10
  218.1876 1948 5
  274.2519 60344 168
  275.2552 13220 36
//