ACCESSION: MSBNK-Eawag-EQ317302
RECORD_TITLE: Monolinuron; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, 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 3173
CH$NAME: Monolinuron
CH$NAME: 3-(4-chlorophenyl)-1-methoxy-1-methyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11ClN2O2
CH$EXACT_MASS: 214.05091
CH$SMILES: Clc1ccc(NC(=O)N(OC)C)cc1
CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS
1746-81-2
CH$LINK: PUBCHEM
CID:15629
CH$LINK: INCHIKEY
LKJPSUCKSLORMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14868
CH$LINK: COMPTOX
DTXSID0037576
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.0581
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0582
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: splash10-004j-1910000000-b9e6b57ba681a3fbb427
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 1
62.0601 C2H8NO+ 1 62.06 0.64
63.0226 C5H3+ 1 63.0229 -4.39
72.9838 C3H2Cl+ 1 72.984 -2.66
88.0392 C3H6NO2+ 1 88.0393 -1.76
90.0336 C6H4N+ 1 90.0338 -2.95
98.9994 C5H4Cl+ 1 98.9996 -1.76
106.0496 C3H8NO3+ 1 106.0499 -2.07
119.06 C7H7N2+ 1 119.0604 -3.57
123.0676 C7H9NO+ 1 123.0679 -1.83
126.0104 C6H5ClN+ 2 126.0105 -1.22
127.0181 C9H3O+ 2 127.0178 1.72
140.026 C7H7ClN+ 1 140.0262 -1.31
141.0214 C6H6ClN2+ 2 141.0214 -0.02
141.0339 C7H8ClN+ 1 141.034 -0.27
143.0131 C6H6ClNO+ 2 143.0132 -0.86
147.0552 C8H7N2O+ 1 147.0553 -0.74
148.0629 C8H8N2O+ 1 148.0631 -1.72
154.0052 C7H5ClNO+ 1 154.0054 -1.61
155.0369 C7H8ClN2+ 1 155.0371 -1.11
158.0367 C7H9ClNO+ 1 158.0367 -0.11
168.0083 C7H5ClN2O+ 1 168.0085 -1.14
183.0318 C8H8ClN2O+ 1 183.032 -1.08
184.0396 C8H9ClN2O+ 1 184.0398 -1.21
215.0579 C9H12ClN2O2+ 1 215.0582 -1.36
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
60.0444 15436960.5 75
62.0601 41406770.9 202
63.0226 207818.3 1
72.9838 295254.8 1
88.0392 7442818.1 36
90.0336 670095.9 3
98.9994 4604836.4 22
106.0496 902792.9 4
119.06 971924.3 4
123.0676 253342.5 1
126.0104 203901882.9 999
127.0181 33945206.6 166
140.026 214896.3 1
141.0214 261536.7 1
141.0339 931363 4
143.0131 571991.2 2
147.0552 1397976.5 6
148.0629 151222356.3 740
154.0052 4394194.8 21
155.0369 772657.7 3
158.0367 557271.5 2
168.0083 290452.2 1
183.0318 12564715.2 61
184.0396 11104807.5 54
215.0579 72351435.4 354
//
