ACCESSION: MSBNK-Eawag-EQ306402
RECORD_TITLE: Pencycuron; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-004i-0911000000-5f9c59f8084fd3dc8867
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -1.4
  84.0807 C5H10N+ 1 84.0808 -0.66
  86.0964 C5H12N+ 1 86.0964 -0.76
  94.065 C6H8N+ 1 94.0651 -0.91
  98.0964 C6H12N+ 1 98.0964 -0.57
  106.0651 C7H8N+ 1 106.0651 -0.43
  119.0602 C7H7N2+ 1 119.0604 -1.47
  120.0442 C7H6NO+ 1 120.0444 -1.42
  125.0152 C7H6Cl+ 1 125.0153 -0.27
  142.0417 C7H9ClN+ 2 142.0418 -0.52
  149.0709 C8H9N2O+ 1 149.0709 -0.06
  210.1044 C12H17ClN+ 2 210.1044 0.03
  217.1334 C13H17N2O+ 1 217.1335 -0.87
  218.0731 C13H13ClN+ 2 218.0731 -0.2
  261.0788 C14H14ClN2O+ 1 261.0789 -0.45
  329.1414 C19H22ClN2O+ 1 329.1415 -0.42
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0698 1696138.4 6
  84.0807 3238943 11
  86.0964 1871208.8 6
  94.065 5681438.2 20
  98.0964 7227916.6 25
  106.0651 8917010.4 31
  119.0602 541107.8 1
  120.0442 715551.9 2
  125.0152 278445244.6 999
  142.0417 687142.7 2
  149.0709 1733040.9 6
  210.1044 8025240 28
  217.1334 328929.1 1
  218.0731 26340147.8 94
  261.0788 17862350.2 64
  329.1414 57050537.7 204
//