ACCESSION: MSBNK-Eawag-EQ306405
RECORD_TITLE: Pencycuron; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-004i-0900000000-3e48694e08f21cc03525
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.8
67.0542 C5H7+ 1 67.0542 -0.99
69.0698 C5H9+ 1 69.0699 -0.97
72.9839 C3H2Cl+ 1 72.984 -0.88
79.0542 C6H7+ 1 79.0542 -0.46
84.0807 C5H10N+ 1 84.0808 -1.02
89.0385 C7H5+ 1 89.0386 -0.52
90.0463 C7H6+ 1 90.0464 -0.68
92.0494 C6H6N+ 1 92.0495 -0.71
93.0571 C6H7N+ 1 93.0573 -1.94
94.0651 C6H8N+ 1 94.0651 -0.38
95.0491 C6H7O+ 1 95.0491 -0.43
98.0965 C6H12N+ 1 98.0964 0.65
98.9995 C5H4Cl+ 1 98.9996 -0.55
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0651 C7H8N+ 1 106.0651 -0.24
119.0602 C7H7N2+ 1 119.0604 -1.3
120.0444 C7H6NO+ 2 120.0444 0.25
125.0153 C7H6Cl+ 1 125.0153 0.05
132.0443 C8H6NO+ 2 132.0444 -0.76
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
63.0228 653117 1
67.0542 443880 1
69.0698 2316469.6 7
72.9839 374705.8 1
79.0542 405752.2 1
84.0807 1088620.4 3
89.0385 11929562.7 36
90.0463 1953095 5
92.0494 948423.3 2
93.0571 344823.8 1
94.0651 7249276.1 21
95.0491 2026581.9 6
98.0965 669128.2 2
98.9995 4877170.9 14
105.0447 607169.5 1
106.0651 3765935.2 11
119.0602 791919.7 2
120.0444 424677.4 1
125.0153 329665876.2 999
132.0443 745230 2
//
