ACCESSION: MSBNK-Eawag-EQ306403
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.9 min
AC$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$SPLASH: splash10-004i-0900000000-a20d1975e7a723b59304
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -0.68
84.0807 C5H10N+ 1 84.0808 -0.54
86.0963 C5H12N+ 1 86.0964 -1
89.0384 C7H5+ 1 89.0386 -1.65
93.0573 C6H7N+ 1 93.0573 -0.44
94.0651 C6H8N+ 1 94.0651 -0.59
95.0491 C6H7O+ 1 95.0491 -0.85
98.0964 C6H12N+ 1 98.0964 -0.36
98.9994 C5H4Cl+ 1 98.9996 -2.06
106.0651 C7H8N+ 1 106.0651 -0.24
119.0602 C7H7N2+ 1 119.0604 -1.13
120.0443 C7H6NO+ 2 120.0444 -0.92
125.0152 C7H6Cl+ 1 125.0153 -0.19
132.0445 C8H6NO+ 2 132.0444 0.53
149.0709 C8H9N2O+ 1 149.0709 -0.13
210.1044 C12H17ClN+ 2 210.1044 0.13
218.0731 C13H13ClN+ 2 218.0731 0.12
261.0788 C14H14ClN2O+ 1 261.0789 -0.26
329.1417 C19H22ClN2O+ 1 329.1415 0.65
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
69.0698 2439773.6 7
84.0807 1939211.4 5
86.0963 347373.8 1
89.0384 1800566.3 5
93.0573 401816.2 1
94.0651 9544342.9 28
95.0491 382364.6 1
98.0964 3431548.7 10
98.9994 655814.7 1
106.0651 7370525.4 22
119.0602 924412.1 2
120.0443 802922.8 2
125.0152 332540584.4 999
132.0445 608555.6 1
149.0709 467335.5 1
210.1044 452571.2 1
218.0731 1944038.3 5
261.0788 2126119.6 6
329.1417 639847.7 1
//
