ACCESSION: MSBNK-Eawag-EQ306401
RECORD_TITLE: Pencycuron; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3064

CH$NAME: Pencycuron
CH$NAME: 1-(4-chlorobenzyl)-1-cyclopentyl-3-phenyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁ClN₂O
CH$EXACT_MASS: 328.13424
CH$SMILES: Clc1ccc(cc1)CN(C(=O)Nc2ccccc2)C3CCCC3
CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
CH$LINK: CAS 66063-05-6
CH$LINK: KEGG C11012
CH$LINK: PUBCHEM CID:91692
CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82795
CH$LINK: COMPTOX DTXSID3042261

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 13.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 329.1417
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1415
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 1.9.6

PK$SPLASH: splash10-004i-0009000000-51e619fcc69dd018118b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0806 C5H10N+ 1 84.0808 -1.97
  86.0964 C5H12N+ 1 86.0964 -0.3
  98.0965 C6H12N+ 1 98.0964 0.35
  106.065 C7H8N+ 1 106.0651 -0.9
  125.015 C7H6Cl+ 1 125.0153 -2.11
  210.1043 C12H17ClN+ 2 210.1044 -0.64
  218.0731 C13H13ClN+ 2 218.0731 -0.15
  261.0787 C14H14ClN2O+ 1 261.0789 -0.72
  329.1413 C19H22ClN2O+ 1 329.1415 -0.6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  84.0806 503573.4 1
  86.0964 667590.1 1
  98.0965 1048349.2 2
  106.065 795747.2 2
  125.015 36653732.6 98
  210.1043 2766704 7
  218.0731 16623881.2 44
  261.0787 3028578.9 8
  329.1413 369959770.2 999
//