ACCESSION: MSBNK-Eawag-EA295807
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00ls-1900000000-012ad4eac7a2a6b78800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.21
  57.0699 C4H9+ 1 57.0699 -0.12
  69.0699 C5H9+ 1 69.0699 0.48
  79.0543 C6H7+ 1 79.0542 0.93
  84.0808 C5H10N+ 1 84.0808 0.05
  85.0886 C5H11N+ 1 85.0886 0.23
  86.0964 C5H12N+ 1 86.0964 -0.18
  91.0542 C7H7+ 1 91.0542 0.15
  93.07 C7H9+ 1 93.0699 0.79
  98.0966 C6H12N+ 1 98.0964 1.57
  103.0543 C8H7+ 1 103.0542 0.32
  104.062 C8H8+ 1 104.0621 -0.3
  105.0698 C8H9+ 1 105.0699 -0.54
  107.0855 C8H11+ 1 107.0855 -0.16
  115.0547 C9H7+ 1 115.0542 4.11
  116.0619 C9H8+ 1 116.0621 -1.22
  117.0699 C9H9+ 1 117.0699 -0.14
  119.0855 C9H11+ 1 119.0855 -0.39
  131.0855 C10H11+ 1 131.0855 -0.43
  132.0933 C10H12+ 1 132.0934 -0.17
  133.1012 C10H13+ 1 133.1012 0.25
  145.1012 C11H13+ 1 145.1012 -0.05
  146.109 C11H14+ 1 146.109 0.33
  147.1168 C11H15+ 1 147.1168 -0.39
  159.117 C12H15+ 1 159.1168 0.96
  161.1325 C12H17+ 1 161.1325 0.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0542 157282 4
  57.0699 1974414.9 60
  69.0699 705898.6 21
  79.0543 373635.1 11
  84.0808 1111145.2 34
  85.0886 135000.9 4
  86.0964 11584364.7 355
  91.0542 3137555.3 96
  93.07 395816.8 12
  98.0966 218994.6 6
  103.0543 183966.6 5
  104.062 961279 29
  105.0698 13103434.6 402
  107.0855 2474600.3 75
  115.0547 125633.8 3
  116.0619 103261.1 3
  117.0699 12639338.1 387
  119.0855 18476168.7 566
  131.0855 1425828 43
  132.0933 32561499.2 999
  133.1012 79515 2
  145.1012 1050409 32
  146.109 651586.1 19
  147.1168 26037103.3 798
  159.117 540189.9 16
  161.1325 599772.3 18
//