ACCESSION: MSBNK-Eawag-EQ306406
RECORD_TITLE: Pencycuron; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-004i-2900000000-77709092f27360717a41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0151 C5H2+ 1 62.0151 -0.02
63.0228 C5H3+ 1 63.0229 -1.21
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 0.13
67.0542 C5H7+ 1 67.0542 -0.7
69.0699 C5H9+ 1 69.0699 0.05
72.9838 C3H2Cl+ 1 72.984 -1.56
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 -0.34
84.0806 C5H10N+ 1 84.0808 -1.61
89.0385 C7H5+ 1 89.0386 -0.64
90.0463 C7H6+ 1 90.0464 -0.8
92.0494 C6H6N+ 1 92.0495 -0.93
93.0572 C6H7N+ 1 93.0573 -1.19
94.0651 C6H8N+ 1 94.0651 -0.38
95.0491 C6H7O+ 1 95.0491 -0.75
98.9995 C5H4Cl+ 1 98.9996 -0.55
105.0449 C6H5N2+ 1 105.0447 1.38
106.0651 C7H8N+ 1 106.0651 -0.15
119.0602 C7H7N2+ 1 119.0604 -1.3
125.0152 C7H6Cl+ 1 125.0153 -0.11
132.0442 C8H6NO+ 2 132.0444 -1.21
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
62.0151 342342.7 1
63.0228 1675535.4 5
65.0386 759355.3 2
66.0464 494483 1
67.0542 416200.1 1
69.0699 1337493.1 4
72.9838 1019440.7 3
77.0386 462359.9 1
79.0542 535629.9 1
84.0806 519812.1 1
89.0385 27924852.6 98
90.0463 5779705.5 20
92.0494 921897.4 3
93.0572 520441.4 1
94.0651 5836998.6 20
95.0491 3020853.7 10
98.9995 13164427.8 46
105.0449 785816.4 2
106.0651 2840012.1 10
119.0602 571672.9 2
125.0152 283343280.4 999
132.0442 357817.4 1
//
