ACCESSION: MSBNK-Eawag-EQ317304
RECORD_TITLE: Monolinuron; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-2900000000-4b376c980edf45767f9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 1.38
60.0444 C2H6NO+ 1 60.0444 1
62.0601 C2H8NO+ 1 62.06 0.48
63.0227 C5H3+ 1 63.0229 -3.75
65.0385 C5H5+ 1 65.0386 -1.64
72.9838 C3H2Cl+ 1 72.984 -2.66
81.0334 C5H5O+ 1 81.0335 -1.13
90.0337 C6H4N+ 1 90.0338 -1.51
91.0415 C6H5N+ 1 91.0417 -1.87
92.0494 C6H6N+ 1 92.0495 -1.36
93.0572 C6H7N+ 1 93.0573 -1.19
98.9995 C5H4Cl+ 1 98.9996 -1.25
100.0073 C5H5Cl+ 1 100.0074 -0.89
105.0444 C6H5N2+ 1 105.0447 -2.8
106.065 C7H8N+ 1 106.0651 -1.37
108.0442 C6H6NO+ 1 108.0444 -1.39
119.0602 C7H7N2+ 1 119.0604 -1.13
120.0442 C7H6NO+ 1 120.0444 -1.25
120.068 C7H8N2+ 1 120.0682 -1.25
126.0104 C6H5ClN+ 2 126.0105 -1.06
127.0181 C9H3O+ 2 127.0178 1.64
131.0603 C8H7N2+ 1 131.0604 -0.87
133.0394 C7H5N2O+ 1 133.0396 -1.95
140.0259 C7H7ClN+ 1 140.0262 -1.88
141.0212 C6H6ClN2+ 2 141.0214 -1.15
141.0336 C7H8ClN+ 1 141.034 -2.68
143.0131 C6H6ClNO+ 2 143.0132 -0.93
147.0551 C8H7N2O+ 1 147.0553 -1.36
148.0629 C8H8N2O+ 1 148.0631 -1.72
154.0052 C7H5ClNO+ 1 154.0054 -1.16
155.0368 C7H8ClN2+ 1 155.0371 -1.69
168.0082 C7H5ClN2O+ 1 168.0085 -1.62
183.0318 C8H8ClN2O+ 1 183.032 -0.91
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.0288 682125.4 3
60.0444 11558204.8 53
62.0601 8815216 40
63.0227 944111.1 4
65.0385 564063.1 2
72.9838 2047988.3 9
81.0334 627117.5 2
90.0337 9282644.9 42
91.0415 4177833 19
92.0494 1177942.7 5
93.0572 1266826.6 5
98.9995 89276638.9 409
100.0073 950690.1 4
105.0444 261409 1
106.065 1125554.2 5
108.0442 600854.7 2
119.0602 24645217.7 113
120.0442 238195.5 1
120.068 2844594.7 13
126.0104 217780990.7 999
127.0181 100179839 459
131.0603 2067098.9 9
133.0394 219854.9 1
140.0259 1253749.3 5
141.0212 862358 3
141.0336 1051052.2 4
143.0131 468612.9 2
147.0551 16018521.8 73
148.0629 71253015.7 326
154.0052 1045401.9 4
155.0368 273725 1
168.0082 775665.7 3
183.0318 13477627.5 61
//
