ACCESSION: MSBNK-Eawag-EQ01130204
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11302
CH$NAME: Pyribencarb
CH$NAME: methyl {2-chloro-5-[(1E)-1-(6-methyl-2-pyridylmethoxyimino)ethyl]benzyl}carbamate
CH$NAME: methyl N-[[2-chloro-5-[C-methyl-N-[(6-methylpyridin-2-yl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20ClN3O3
CH$EXACT_MASS: 361.1193
CH$SMILES: CC1=NC(=CC=C1)CON=C(C)C2=CC(=C(C=C2)Cl)CNC(=O)OC
CH$IUPAC: InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)
CH$LINK: PUBCHEM
CID:73017421
CH$LINK: INCHIKEY
CRFYLQMIDWBKRT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
57577063
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
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 5.920 min
MS$FOCUSED_ION: BASE_PEAK 362.1261
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0ab9-1940000000-df15852aebfcba303de7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.24
77.0385 C6H5+ 1 77.0386 -1.53
88.0392 C3H6NO2+ 1 88.0393 -1.17
91.0542 C7H7+ 1 91.0542 -0.29
92.0492 C6H6N+ 1 92.0495 -3.38
94.065 C6H8N+ 1 94.0651 -1.34
106.065 C7H8N+ 1 106.0651 -1.45
107.073 C7H9N+ 1 107.073 0.45
113.0152 C6H6Cl+ 1 113.0153 -0.43
117.057 C8H7N+ 1 117.0573 -2.41
118.0653 C8H8N+ 1 118.0651 1.38
122.0599 C7H8NO+ 2 122.06 -0.83
122.9996 C7H4Cl+ 1 122.9996 -0.12
124.0075 C7H5Cl+ 1 124.0074 0.44
124.0758 C7H10NO+ 2 124.0757 1.24
125.0152 C7H6Cl+ 1 125.0153 -0.52
128.0494 C9H6N+ 1 128.0495 -0.23
137.0151 C8H6Cl+ 1 137.0153 -1.15
141.0102 C7H6ClO+ 1 141.0102 0
146.06 C9H8NO+ 2 146.06 -0.45
148.0757 C9H10NO+ 2 148.0757 0.29
152.0259 C8H7ClN+ 2 152.0262 -1.41
155.0257 C8H8ClO+ 1 155.0258 -0.81
163.0627 C9H9NO2+ 2 163.0628 -0.43
164.026 C9H7ClN+ 2 164.0262 -0.76
166.0055 C8H5ClNO+ 2 166.0054 0.27
166.0418 C9H9ClN+ 2 166.0418 -0.24
168.0213 C8H7ClNO+ 2 168.0211 1.22
194.0116 C8H5ClN3O+ 2 194.0116 0.19
207.032 C10H8ClN2O+ 2 207.032 0.06
239.0585 C11H12ClN2O2+ 2 239.0582 1.39
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
58.0288 2106387.5 18
77.0385 1777288.4 15
88.0392 11298881 100
91.0542 9773945 86
92.0492 1549663.8 13
94.065 1805000.8 16
106.065 2993584.8 26
107.073 4487133.5 39
113.0152 3120597.2 27
117.057 1324378.1 11
118.0653 4321892.5 38
122.0599 19607394 173
122.9996 49560488 439
124.0075 2446173 21
124.0758 2354656.5 20
125.0152 2760209.5 24
128.0494 1918541.2 17
137.0151 2484164.8 22
141.0102 36426100 323
146.06 24942020 221
148.0757 2307148.2 20
152.0259 3208044.8 28
155.0257 6674578 59
163.0627 7819770 69
164.026 55595964 493
166.0055 11374251 100
166.0418 2837541.2 25
168.0213 3227330.8 28
194.0116 2935080.5 26
207.032 112590400 999
239.0585 15732289 139
//
