ACCESSION: MSBNK-Eawag-EQ317305
RECORD_TITLE: Monolinuron; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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-5900000000-a919361355ad40fd2f67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 1.38
60.0445 C2H6NO+ 1 60.0444 1.16
62.0601 C2H8NO+ 1 62.06 0.48
63.0229 C5H3+ 1 63.0229 -0.58
65.0386 C5H5+ 1 65.0386 -0.41
72.9838 C3H2Cl+ 1 72.984 -1.7
81.0335 C5H5O+ 1 81.0335 -0.51
90.0337 C6H4N+ 1 90.0338 -1.51
91.0415 C6H5N+ 1 91.0417 -1.76
92.0494 C6H6N+ 1 92.0495 -1.36
93.0571 C6H7N+ 1 93.0573 -1.62
98.9995 C5H4Cl+ 1 98.9996 -1.25
100.0073 C5H5Cl+ 1 100.0074 -1.69
105.0445 C6H5N2+ 1 105.0447 -1.76
106.065 C7H8N+ 1 106.0651 -1.47
108.0443 C6H6NO+ 1 108.0444 -1.3
110.0599 C6H8NO+ 1 110.06 -1.64
114.0104 C5H5ClN+ 2 114.0105 -1.17
119.0602 C7H7N2+ 1 119.0604 -1.13
120.0444 C7H6NO+ 2 120.0444 0.16
120.0681 C7H8N2+ 1 120.0682 -1.08
126.0103 C6H5ClN+ 2 126.0105 -1.37
127.0181 C9H3O+ 2 127.0178 1.88
129.0446 C8H5N2+ 1 129.0447 -0.66
130.0528 C8H6N2+ 1 130.0525 2
131.0602 C8H7N2+ 1 131.0604 -1.49
133.0395 C7H5N2O+ 1 133.0396 -0.67
139.0056 C6H4ClN2+ 2 139.0058 -1.38
140.0259 C7H7ClN+ 1 140.0262 -1.88
141.0211 C9H3NO+ 2 141.0209 1.31
141.0336 C7H8ClN+ 1 141.034 -2.47
147.0551 C8H7N2O+ 1 147.0553 -1.56
148.0628 C8H8N2O+ 1 148.0631 -1.79
155.0368 C7H8ClN2+ 1 155.0371 -1.89
168.0082 C7H5ClN2O+ 1 168.0085 -1.8
183.0318 C8H8ClN2O+ 1 183.032 -1.13
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0288 1511173.4 9
60.0445 6255949.2 39
62.0601 3506535.4 21
63.0229 1357339.5 8
65.0386 1897734.7 11
72.9838 5027437.7 31
81.0335 300579.5 1
90.0337 11983755.9 75
91.0415 8370506.6 52
92.0494 4395614.7 27
93.0571 2327910.8 14
98.9995 159601168.5 999
100.0073 5144639.3 32
105.0445 880320.9 5
106.065 1363959.7 8
108.0443 1182677.5 7
110.0599 187886.2 1
114.0104 354305.6 2
119.0602 41430480.2 259
120.0444 220425.9 1
120.0681 2234115.2 13
126.0103 120799643.4 756
127.0181 101761788.8 636
129.0446 216858.8 1
130.0528 181926.6 1
131.0602 2473349.4 15
133.0395 507455 3
139.0056 239725.3 1
140.0259 2020429.2 12
141.0211 580307.3 3
141.0336 218986.3 1
147.0551 19910914.7 124
148.0628 24675352.9 154
155.0368 288424.9 1
168.0082 718834 4
183.0318 7687595.7 48
//
