ACCESSION: MSBNK-Eawag-EQ317306
RECORD_TITLE: Monolinuron; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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: splash10-002b-9700000000-1ccc37889921f00229af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 1.55
60.0444 C2H6NO+ 1 60.0444 0.83
62.0601 C2H8NO+ 1 62.06 0.48
63.0229 C5H3+ 1 63.0229 -0.26
65.0386 C5H5+ 1 65.0386 -0.25
72.9839 C3H2Cl+ 1 72.984 -1.29
81.0335 C5H5O+ 1 81.0335 -0.26
90.0337 C6H4N+ 1 90.0338 -1.51
91.0415 C6H5N+ 1 91.0417 -1.54
92.0493 C6H6N+ 1 92.0495 -1.47
93.0571 C6H7N+ 1 93.0573 -1.62
98.9995 C5H4Cl+ 1 98.9996 -1.25
100.0072 C5H5Cl+ 1 100.0074 -1.79
105.0447 C6H5N2+ 1 105.0447 -0.71
106.065 C7H8N+ 1 106.0651 -0.9
108.0443 C6H6NO+ 1 108.0444 -0.84
110.06 C6H8NO+ 1 110.06 -0.82
114.0105 C5H5ClN+ 2 114.0105 0.06
119.0602 C7H7N2+ 1 119.0604 -1.21
120.0442 C7H6NO+ 1 120.0444 -1.33
120.0682 C7H8N2+ 1 120.0682 -0.41
126.0103 C6H5ClN+ 2 126.0105 -1.37
128.0258 C9H4O+ 2 128.0257 0.97
129.0446 C8H5N2+ 1 129.0447 -1.2
131.0602 C8H7N2+ 1 131.0604 -1.56
133.0394 C7H5N2O+ 1 133.0396 -2.1
139.0055 C6H4ClN2+ 2 139.0058 -1.45
140.0258 C7H7ClN+ 1 140.0262 -2.45
141.021 C9H3NO+ 2 141.0209 0.46
147.055 C8H7N2O+ 1 147.0553 -1.63
148.0629 C8H8N2O+ 1 148.0631 -1.51
168.0081 C7H5ClN2O+ 1 168.0085 -2.21
183.0318 C8H8ClN2O+ 1 183.032 -0.97
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
58.0288 3195793.8 14
60.0444 3636908.6 16
62.0601 1363980.4 6
63.0229 3542087.1 16
65.0386 6855550.8 31
72.9839 17171723.7 77
81.0335 580610.1 2
90.0337 10914898.6 49
91.0415 13032656.7 59
92.0493 13735002.2 62
93.0571 2558427.9 11
98.9995 220224147.3 999
100.0072 13528034.2 61
105.0447 2342846.5 10
106.065 639804.9 2
108.0443 828521 3
110.06 1267948.5 5
114.0105 988695.7 4
119.0602 50905844.4 230
120.0442 487322.9 2
120.0682 1255654.5 5
126.0103 57031094.3 258
127.0181 96441449.36 437
128.0258 527626.6 2
129.0446 816573.6 3
131.0602 1679767.3 7
133.0394 800700.2 3
139.0055 671217.1 3
140.0258 2026520.5 9
141.021 1244413 5
147.055 15281649.5 69
148.0629 8567828.3 38
168.0081 910340.2 4
183.0318 4285706.7 19
//
