ACCESSION: MSBNK-Eawag-EA295805
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2958

CH$NAME: Fenpropidin
CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methyl-propyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₃₁N
CH$EXACT_MASS: 273.2457
CH$SMILES: c1cc(ccc1CC(CN2CCCCC2)C)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$LINK: PUBCHEM CID:91694
CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82797
CH$LINK: COMPTOX DTXSID9058157

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 274.253
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00dj-3970000000-0c60b7a97e78d6895e45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.41
  69.07 C5H9+ 1 69.0699 2.22
  84.0809 C5H10N+ 1 84.0808 1.12
  85.0885 C5H11N+ 1 85.0886 -0.6
  86.0965 C5H12N+ 1 86.0964 0.51
  91.0542 C7H7+ 1 91.0542 0.15
  98.0964 C6H12N+ 1 98.0964 -0.06
  105.07 C8H9+ 1 105.0699 0.7
  107.0856 C8H11+ 1 107.0855 0.59
  119.0856 C9H11+ 1 119.0855 0.28
  132.0934 C10H12+ 1 132.0934 0.21
  133.1011 C10H13+ 1 133.1012 -0.5
  145.1011 C11H13+ 1 145.1012 -0.25
  147.1169 C11H15+ 1 147.1168 0.5
  161.1326 C12H17+ 1 161.1325 0.95
  189.1639 C14H21+ 1 189.1638 0.65
  218.1903 C15H24N+ 1 218.1903 -0.21
  258.2225 C18H28N+ 1 258.2216 3.31
  259.2296 C18H29N+ 1 259.2295 0.73
  274.2529 C19H32N+ 1 274.2529 -0.1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0699 2593313.5 36
  69.07 231619.2 3
  84.0809 774400.3 10
  85.0885 212752.7 2
  86.0965 29520823.3 413
  91.0542 1240759.2 17
  98.0964 350726.3 4
  105.07 2821545.6 39
  107.0856 352767.2 4
  119.0856 3191965.9 44
  132.0934 1632006.8 22
  133.1011 205571.4 2
  145.1011 152224.3 2
  147.1169 70654947.7 989
  161.1326 1975914.1 27
  189.1639 2186437.6 30
  218.1903 880390.1 12
  258.2225 108723.9 1
  259.2296 327367 4
  274.2529 71349383.2 999
//