ACCESSION: MSBNK-Athens_Univ-AU258906
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; CE: Ramp 20.7-31.0 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.7-31.0 eV
AC$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 8.377 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$FOCUSED_ION: BASE_PEAK 207.1488
MS$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$SPLASH: splash10-00di-1190000000-8c3cebb9922f3f6c85eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0694 C4H9+ 1 57.0699 -8.53
  69.0692 C5H9+ 1 69.0699 -9.91
  86.0963 C5H12N+ 1 86.0964 -1.39
  87.0996 C4[13]CH12N+ 1 87.1003 -8.88
  91.0544 C7H7+ 1 91.0542 1.89
  105.0708 C8H9+ 1 105.0699 8.49
  119.0852 C9H11+ 1 119.0855 -2.9
  132.0928 C10H12+ 1 132.0934 -4.29
  147.1161 C11H15+ 1 147.1168 -5.04
  148.1191 C10[13]CH15+ 1 148.1207 -10.7
  161.1312 C12H17+ 1 161.1325 -7.89
  189.1627 C14H21+ 1 189.1638 -5.57
  274.2528 C19H32N+ 1 274.2529 -0.31
  275.2564 C18[13]CH32N+ 1 275.2568 -1.67
  276.2589 C17[13]C2H32N+ 1 276.2602 -4.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0694 39132 45
  69.0692 4400 5
  86.0963 125908 145
  87.0996 5512 6
  91.0544 4352 5
  105.0708 4524 5
  119.0852 8084 9
  132.0928 8812 10
  147.1161 167260 193
  148.1191 19060 22
  161.1312 5184 6
  189.1627 9832 11
  274.2528 862472 999
  275.2564 202888 235
  276.2589 16776 19
//