ACCESSION: MSBNK-Eawag-EA295813
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [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 15000
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$SPLASH: splash10-015a-1900000000-4b827b7ccd71f12a8068
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.06
  57.0698 C4H9+ 1 57.0699 -0.99
  67.0539 C5H7+ 1 67.0542 -4.72
  69.0699 C5H9+ 1 69.0699 -0.39
  79.0542 C6H7+ 1 79.0542 -0.59
  84.0807 C5H10N+ 1 84.0808 -0.9
  85.0885 C5H11N+ 1 85.0886 -0.83
  86.0964 C5H12N+ 1 86.0964 -0.76
  91.0542 C7H7+ 1 91.0542 -0.84
  93.0697 C7H9+ 1 93.0699 -1.9
  98.0963 C6H12N+ 1 98.0964 -1.38
  103.0544 C8H7+ 1 103.0542 1.49
  104.0619 C8H8+ 1 104.0621 -1.07
  105.0698 C8H9+ 1 105.0699 -1.02
  107.0854 C8H11+ 1 107.0855 -0.9
  115.0538 C9H7+ 1 115.0542 -3.71
  116.0618 C9H8+ 1 116.0621 -2.25
  117.0698 C9H9+ 1 117.0699 -0.91
  119.0854 C9H11+ 1 119.0855 -0.9
  131.0854 C10H11+ 1 131.0855 -1.04
  132.0932 C10H12+ 1 132.0934 -0.92
  145.101 C11H13+ 1 145.1012 -0.87
  146.1088 C11H14+ 1 146.109 -1.52
  147.1166 C11H15+ 1 147.1168 -1.2
  159.1166 C12H15+ 1 159.1168 -1.49
  161.1323 C12H17+ 1 161.1325 -1.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0542 80351.9 3
  57.0698 1234397.7 57
  67.0539 49112.8 2
  69.0699 467717.9 21
  79.0542 221735.7 10
  84.0807 689425.8 32
  85.0885 132644.4 6
  86.0964 8080380.9 376
  91.0542 2279292.8 106
  93.0697 282803.7 13
  98.0963 144333.4 6
  103.0544 67118.2 3
  104.0619 511380.6 23
  105.0698 9123735.8 424
  107.0854 1411255.6 65
  115.0538 121569.5 5
  116.0618 116900.4 5
  117.0698 8980725.6 417
  119.0854 13300708 618
  131.0854 914666.2 42
  132.0932 21466449.4 999
  145.101 690288.6 32
  146.1088 436743.5 20
  147.1166 16994594.5 790
  159.1166 334058.2 15
  161.1323 334658.4 15
//