ACCESSION: MSBNK-Eawag-EQ306451
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 NEGATIVE
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 13.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 327.1271
MS$FOCUSED_ION: PRECURSOR_M/Z 327.127
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$SPLASH: splash10-004i-0009000000-d6b206dc651146934346
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0505 C6H6N- 1 92.0506 -0.46
  98.0611 C5H8NO- 1 98.0611 -0.08
  111.0006 C6H4Cl- 1 111.0007 -1.09
  118.03 C7H4NO- 2 118.0298 1.38
  126.0115 C6H5ClN- 2 126.0116 -0.8
  135.9959 C7H3ClN- 2 135.996 -0.59
  151.9908 C7H3ClNO- 1 151.9909 -0.1
  154.9906 C7H4ClO2- 1 154.9905 0.64
  166.0065 C8H5ClNO- 1 166.0065 -0.09
  186.0922 C12H12NO- 2 186.0924 -1.44
  206.0742 C12H13ClN- 2 206.0742 -0.15
  208.0898 C12H15ClN- 2 208.0899 -0.34
  220.0533 C12H11ClNO- 1 220.0535 -0.71
  258.0563 C14H11ClN2O- 1 258.0565 -0.77
  259.0643 C14H12ClN2O- 1 259.0644 -0.33
  327.1269 C19H20ClN2O- 1 327.127 -0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  92.0505 133587 29
  98.0611 11474.7 2
  111.0006 252425.3 56
  118.03 40494.6 9
  126.0115 39449.6 8
  135.9959 16049.8 3
  151.9908 19417.5 4
  154.9906 7664.7 1
  166.0065 94504.6 21
  186.0922 7379.4 1
  206.0742 43045.4 9
  208.0898 90442.9 20
  220.0533 21635.7 4
  258.0563 8223.1 1
  259.0643 53172.8 11
  327.1269 4455717.8 999
//