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MassBank Record: MSBNK-Athens_Univ-AU258902

Fenpropidin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU258902
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.409 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$SPLASH: splash10-00di-0090000000-d2a8e92a296c087b431b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.1154 C11H15+ 1 147.1168 -9.99
  274.2528 C19H32N+ 1 274.2529 -0.62
  275.2557 C18[13]CH32N+ 1 275.2568 -4.06
  276.2587 C17[13]C2H32N+ 1 276.2602 -5.48
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  147.1154 32672 19
  274.2528 1669728 999
  275.2557 396388 237
  276.2587 27348 16
//

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