ACCESSION: MSBNK-Eawag-EQ306453
RECORD_TITLE: Pencycuron; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03dl-6900000000-85f0fd4a467f124c9b73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0503 C5H7O- 1 83.0502 1.22
  92.0506 C6H6N- 1 92.0506 0.19
  98.0612 C5H8NO- 2 98.0611 0.64
  102.0349 C7H4N- 1 102.0349 0.07
  111.0007 C6H4Cl- 1 111.0007 0.44
  118.03 C7H4NO- 2 118.0298 1.21
  126.0116 C6H5ClN- 2 126.0116 0
  135.9958 C7H3ClN- 2 135.996 -0.74
  151.9909 C7H3ClNO- 1 151.9909 -0.03
  154.9906 C7H4ClO2- 1 154.9905 0.51
  166.0065 C8H5ClNO- 1 166.0065 0.09
  170.0977 C12H12N- 1 170.0975 0.81
  172.113 C12H14N- 1 172.1132 -0.77
  206.0745 C12H13ClN- 2 206.0742 1.65
  208.0898 C12H15ClN- 2 208.0899 -0.39
  220.0541 C12H11ClNO- 1 220.0535 2.75
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.0503 3420.2 2
  92.0506 1159357.3 791
  98.0612 4221.3 2
  102.0349 1820.7 1
  111.0007 1463483.8 999
  118.03 42821.3 29
  126.0116 57350 39
  135.9958 17919.3 12
  151.9909 16049.7 10
  154.9906 77132.6 52
  166.0065 7350 5
  170.0977 2581.7 1
  172.113 4311.9 2
  206.0745 9496.3 6
  208.0898 8087.3 5
  220.0541 2369.6 1
//