ACCESSION: MSBNK-Eawag-EQ317303
RECORD_TITLE: Monolinuron; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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: splash10-004i-1900000000-dc3a2d481622b27e51bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0445 C2H6NO+ 1 60.0444 1.16
62.0601 C2H8NO+ 1 62.06 0.64
72.9836 C3H2Cl+ 1 72.984 -4.17
88.0392 C3H6NO2+ 1 88.0393 -1.76
90.0337 C6H4N+ 1 90.0338 -1.73
91.0414 C6H5N+ 1 91.0417 -2.53
98.9995 C5H4Cl+ 1 98.9996 -1.36
106.0649 C7H8N+ 1 106.0651 -2.22
119.0602 C7H7N2+ 1 119.0604 -1.3
120.068 C7H8N2+ 1 120.0682 -1.91
126.0104 C6H5ClN+ 2 126.0105 -0.98
127.0181 C9H3O+ 2 127.0178 1.72
131.0601 C8H7N2+ 1 131.0604 -2.32
140.0258 C7H7ClN+ 1 140.0262 -2.38
141.0212 C6H6ClN2+ 2 141.0214 -1.51
141.0339 C7H8ClN+ 1 141.034 -0.63
147.0551 C8H7N2O+ 1 147.0553 -1.08
148.0629 C8H8N2O+ 1 148.0631 -1.58
154.0052 C7H5ClNO+ 1 154.0054 -1.54
155.037 C7H8ClN2+ 1 155.0371 -0.02
168.008 C7H5ClN2O+ 1 168.0085 -2.63
183.0318 C8H8ClN2O+ 1 183.032 -0.91
184.0395 C8H9ClN2O+ 1 184.0398 -1.59
215.0579 C9H12ClN2O2+ 1 215.0582 -1.22
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
60.0445 14972767.6 61
62.0601 19800122.9 81
72.9836 989701.2 4
88.0392 2231226.8 9
90.0337 3166157.2 13
91.0414 1016420.8 4
98.9995 24125244.9 99
106.0649 312506.7 1
119.0602 6609092.6 27
120.068 1092700.1 4
126.0104 242333136.2 999
127.0181 67740603 279
131.0601 803975.2 3
140.0258 593100.7 2
141.0212 564182.2 2
141.0339 1555961.2 6
147.0551 5543829.6 22
148.0629 123319901.4 508
154.0052 2760370.6 11
155.037 285824.8 1
168.008 567483.3 2
183.0318 14868914.4 61
184.0395 1773742.5 7
215.0579 3753270.3 15
//
