ACCESSION: MSBNK-Eawag-EA295806
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0002-2900000000-787e111d2894ad6526b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.58
  69.07 C5H9+ 1 69.0699 1.5
  79.0545 C6H7+ 1 79.0542 3.96
  84.0809 C5H10N+ 1 84.0808 1.12
  85.0888 C5H11N+ 1 85.0886 1.99
  86.0965 C5H12N+ 1 86.0964 0.63
  91.0543 C7H7+ 1 91.0542 1.14
  93.0699 C7H9+ 1 93.0699 0.57
  98.0966 C6H12N+ 1 98.0964 2.18
  104.0618 C8H8+ 1 104.0621 -2.8
  105.0699 C8H9+ 1 105.0699 0.41
  107.0855 C8H11+ 1 107.0855 0.22
  117.0699 C9H9+ 1 117.0699 0.54
  119.0856 C9H11+ 1 119.0855 0.45
  131.0853 C10H11+ 1 131.0855 -1.81
  132.0934 C10H12+ 1 132.0934 0.59
  133.1008 C10H13+ 1 133.1012 -2.53
  145.1013 C11H13+ 1 145.1012 1.19
  146.1086 C11H14+ 1 146.109 -2.55
  147.1169 C11H15+ 1 147.1168 0.77
  159.1171 C12H15+ 1 159.1168 1.9
  161.1326 C12H17+ 1 161.1325 0.95
  174.1398 C13H18+ 1 174.1403 -2.6
  189.1638 C14H21+ 1 189.1638 0.17
  218.1904 C15H24N+ 1 218.1903 0.34
  274.2533 C19H32N+ 1 274.2529 1.29
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0699 2523370.9 38
  69.07 562012.4 8
  79.0545 106559.8 1
  84.0809 1143622.7 17
  85.0888 223928.7 3
  86.0965 21742933 330
  91.0543 2153297 32
  93.0699 276186 4
  98.0966 295145.3 4
  104.0618 182979.7 2
  105.0699 10570164.7 160
  107.0855 1680892.5 25
  117.0699 1994214.6 30
  119.0856 13410740.2 203
  131.0853 481475.8 7
  132.0934 14278013.4 216
  133.1008 154553.4 2
  145.1013 716108.3 10
  146.1086 341410.2 5
  147.1169 65732313.1 999
  159.1171 284595.7 4
  161.1326 1528584.1 23
  174.1398 123118.4 1
  189.1638 394839.7 6
  218.1904 103096.6 1
  274.2533 4976331.8 75
//