ACCESSION: MSBNK-Eawag-EQ01130205
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00di-1910000000-1c74a99d5dfeac11e39b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.04
58.0287 C2H4NO+ 1 58.0287 -0.41
63.023 C5H3+ 1 63.0229 0.46
65.0385 C5H5+ 1 65.0386 -0.86
77.0386 C6H5+ 1 77.0386 -0.05
79.0541 C6H7+ 1 79.0542 -1.4
88.0393 C3H6NO2+ 1 88.0393 -0.48
89.0386 C7H5+ 1 89.0386 0.59
91.0542 C7H7+ 1 91.0542 -0.63
92.0496 C6H6N+ 1 92.0495 1.59
94.0651 C6H8N+ 1 94.0651 -0.77
95.0491 C6H7O+ 1 95.0491 -0.69
96.9838 C5H2Cl+ 1 96.984 -1.93
102.0465 C8H6+ 1 102.0464 1.03
104.0493 C7H6N+ 1 104.0495 -1.34
105.0446 C6H5N2+ 1 105.0447 -1.48
106.0647 C7H8N+ 1 106.0651 -3.76
107.0729 C7H9N+ 1 107.073 -0.48
110.0599 C6H8NO+ 1 110.06 -1.39
113.0154 C6H6Cl+ 1 113.0153 1.46
117.0575 C8H7N+ 1 117.0573 1.31
118.065 C8H8N+ 1 118.0651 -0.75
122.06 C7H8NO+ 2 122.06 -0.33
122.9996 C7H4Cl+ 1 122.9996 -0.31
124.0074 C7H5Cl+ 1 124.0074 -0.23
124.0757 C7H10NO+ 2 124.0757 0.31
125.0153 C7H6Cl+ 1 125.0153 0.57
128.0493 C9H6N+ 1 128.0495 -1.42
129.0448 C8H5N2+ 1 129.0447 0.51
129.0567 C9H7N+ 1 129.0573 -4.36
137.015 C8H6Cl+ 1 137.0153 -2.16
138.0104 C7H5ClN+ 2 138.0105 -1.02
139.0053 C6H4ClN2+ 2 139.0058 -3.52
141.0101 C7H6ClO+ 1 141.0102 -0.32
146.06 C9H8NO+ 2 146.06 -0.55
148.0392 C8H6NO2+ 2 148.0393 -0.47
148.0763 C9H10NO+ 2 148.0757 3.8
150.0101 C8H5ClN+ 2 150.0105 -2.87
155.0256 C8H8ClO+ 1 155.0258 -1.6
163.0625 C9H9NO2+ 2 163.0628 -1.45
164.0261 C9H7ClN+ 2 164.0262 -0.11
166.0054 C8H5ClNO+ 2 166.0054 -0.1
166.0416 C9H9ClN+ 2 166.0418 -1.44
168.0215 C8H7ClNO+ 1 168.0211 2.49
169.0164 C10H3NO2+ 2 169.0158 3.24
194.0117 C8H5ClN3O+ 2 194.0116 0.66
207.032 C10H8ClN2O+ 2 207.032 0.2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0384 2385619.5 14
58.0287 2556395 15
63.023 1116107 6
65.0385 3483991.2 21
77.0386 12488189 77
79.0541 2357923 14
88.0393 9431228 58
89.0386 3594208.2 22
91.0542 19416180 121
92.0496 4724559 29
94.0651 6371545 39
95.0491 2495399.2 15
96.9838 1768981.6 11
102.0465 3117814.5 19
104.0493 2703310.8 16
105.0446 3145524.8 19
106.0647 4130064.2 25
107.0729 8311377 51
110.0599 3377612.5 21
113.0154 7352842.5 45
117.0575 3489460.5 21
118.065 8414396 52
122.06 27314348 170
122.9996 159959472 999
124.0074 13800691 86
124.0757 1032587.1 6
125.0153 6054851 37
128.0493 5841161 36
129.0448 1909828.8 11
129.0567 2015531.2 12
137.015 5023578 31
138.0104 6522491.5 40
139.0053 2419927.5 15
141.0101 38384376 239
146.06 18042964 112
148.0392 3393593 21
148.0763 990790.8 6
150.0101 2034676.1 12
155.0256 3536252.2 22
163.0625 8690472 54
164.0261 41554444 259
166.0054 11077838 69
166.0416 2472606.5 15
168.0215 2709718.8 16
169.0164 2273058.2 14
194.0117 3884744.2 24
207.032 56648956 353
//
