ACCESSION: MSBNK-Eawag-EQ306452
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$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$SPLASH: splash10-03dl-4900000000-7aa6ad694213ad1fe70f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9934 CNO2- 1 57.9935 -1.24
83.0502 C5H7O- 1 83.0502 -0.94
92.0506 C6H6N- 1 92.0506 0.08
98.0611 C5H8NO- 1 98.0611 -0.69
111.0007 C6H4Cl- 1 111.0007 0.26
118.0299 C7H4NO- 2 118.0298 0.95
126.0116 C6H5ClN- 2 126.0116 0.16
135.9959 C7H3ClN- 2 135.996 -0.44
138.0114 C7H5ClN- 2 138.0116 -1.52
151.9909 C7H3ClNO- 1 151.9909 0.1
154.9905 C7H4ClO2- 1 154.9905 0.06
166.0065 C8H5ClNO- 1 166.0065 -0.33
170.0976 C12H12N- 1 170.0975 0.22
172.113 C12H14N- 1 172.1132 -1.06
186.0926 C12H12NO- 2 186.0924 0.71
206.0742 C12H13ClN- 2 206.0742 -0.15
208.0898 C12H15ClN- 2 208.0899 -0.39
220.0533 C12H11ClNO- 1 220.0535 -0.61
258.0564 C14H11ClN2O- 1 258.0565 -0.42
259.0639 C14H12ClN2O- 1 259.0644 -1.83
327.1269 C19H20ClN2O- 1 327.127 -0.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.9934 1884.6 1
83.0502 6901 5
92.0506 854476 621
98.0611 13141.3 9
111.0007 1374344.4 999
118.0299 110839.1 80
126.0116 97203 70
135.9959 63677.9 46
138.0114 2433.4 1
151.9909 44563 32
154.9905 70362.3 51
166.0065 97668.8 70
170.0976 2322.1 1
172.113 7139.2 5
186.0926 13121.7 9
206.0742 30985.8 22
208.0898 114657.5 83
220.0533 15869.2 11
258.0564 4038.5 2
259.0639 11836 8
327.1269 157490.4 114
//
