ACCESSION: MSBNK-Eawag-EQ01130207
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-00di-9500000000-f0ec325764aaf38fe17b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.07
53.0386 C4H5+ 1 53.0386 1.34
58.0287 C2H4NO+ 1 58.0287 -0.94
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 -0.27
65.0385 C5H5+ 1 65.0386 -0.86
66.0464 C5H6+ 1 66.0464 -0.08
67.0542 C5H7+ 1 67.0542 -0.24
72.9839 C3H2Cl+ 1 72.984 -0.26
75.023 C6H3+ 1 75.0229 0.46
77.0385 C6H5+ 1 77.0386 -0.74
78.0339 C5H4N+ 1 78.0338 0.72
78.0466 C6H6+ 1 78.0464 2.44
79.0543 C6H7+ 1 79.0542 0.53
87.023 C7H3+ 1 87.0229 0.73
88.0309 C7H4+ 1 88.0308 1.18
89.0386 C7H5+ 1 89.0386 -0.18
90.0464 C7H6+ 1 90.0464 0.53
91.0542 C7H7+ 1 91.0542 -0.29
92.0495 C6H6N+ 1 92.0495 0.51
93.0574 C6H7N+ 1 93.0573 1.5
94.0651 C6H8N+ 1 94.0651 -0.12
95.0491 C6H7O+ 1 95.0491 -0.53
96.0446 C5H6NO+ 2 96.0444 1.83
96.9839 C5H2Cl+ 1 96.984 -0.05
98.9994 C5H4Cl+ 1 98.9996 -2.01
102.0339 C7H4N+ 1 102.0338 0.68
102.0467 C8H6+ 1 102.0464 2.9
104.0492 C7H6N+ 1 104.0495 -2.51
105.0449 C6H5N2+ 1 105.0447 1.72
106.0415 C7H6O+ 2 106.0413 1.77
106.0653 C7H8N+ 1 106.0651 1.93
107.073 C7H9N+ 1 107.073 0.38
110.0603 C6H8NO+ 2 110.06 2.7
110.9997 C6H4Cl+ 1 110.9996 1.21
113.0155 C6H6Cl+ 1 113.0153 1.94
117.0574 C8H7N+ 1 117.0573 1.05
118.0651 C8H8N+ 1 118.0651 -0.23
120.0444 C7H6NO+ 2 120.0444 -0.12
122.0599 C7H8NO+ 1 122.06 -1.14
122.9996 C7H4Cl+ 1 122.9996 -0.31
124.0074 C7H5Cl+ 1 124.0074 -0.29
125.0148 C7H6Cl+ 1 125.0153 -3.88
129.0451 C8H5N2+ 1 129.0447 2.99
130.0403 C7H4N3+ 1 130.04 2.65
130.0649 C9H8N+ 1 130.0651 -1.5
138.0104 C7H5ClN+ 2 138.0105 -0.46
139.0061 C6H4ClN2+ 1 139.0058 2.3
141.0102 C7H6ClO+ 1 141.0102 0.22
150.011 C8H5ClN+ 1 150.0105 3.44
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
51.023 9371569 106
53.0386 5853240.5 66
58.0287 1677799.5 18
62.0151 1331647.6 15
63.0229 21157888 239
65.0385 11770273 133
66.0464 1960521.2 22
67.0542 1353856.6 15
72.9839 27316210 309
75.023 9226064 104
77.0385 25132372 284
78.0339 3093234.8 35
78.0466 3366075.2 38
79.0543 2283512.8 25
87.023 3905178.2 44
88.0309 1995673.5 22
89.0386 33551274 379
90.0464 1870911.5 21
91.0542 9183857 103
92.0495 10110927 114
93.0574 1702185.4 19
94.0651 8915328 100
95.0491 5279553.5 59
96.0446 1087870.8 12
96.9839 34135952 386
98.9994 1356543.6 15
102.0339 3398179 38
102.0467 2800562 31
104.0492 4035228.5 45
105.0449 6117122.5 69
106.0415 1214436.5 13
106.0653 2991058 33
107.073 4480928.5 50
110.0603 3375896.5 38
110.9997 2331961.8 26
113.0155 1152067.8 13
117.0574 1660320.4 18
118.0651 2691198 30
120.0444 1200246.8 13
122.0599 7743895 87
122.9996 88268200 999
124.0074 6717516.5 76
125.0148 1024812.2 11
129.0451 1631111.1 18
130.0403 1849939.5 20
130.0649 937654.2 10
138.0104 2155772.5 24
139.0061 2984673.5 33
141.0102 1847238.6 20
150.011 1688801.2 19
//
