ACCESSION: MSBNK-Eawag-EQ01130206
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00di-3900000000-5ab022b7332f85fe73c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.11
53.0385 C4H5+ 1 53.0386 -1.97
58.0286 C2H4NO+ 1 58.0287 -1.6
59.0125 C2H3O2+ 1 59.0128 -3.91
63.0229 C5H3+ 1 63.0229 -0.39
65.0384 C5H5+ 1 65.0386 -2.51
72.984 C3H2Cl+ 1 72.984 0.37
75.023 C6H3+ 1 75.0229 0.97
77.0385 C6H5+ 1 77.0386 -0.64
78.0339 C5H4N+ 1 78.0338 0.33
78.046 C6H6+ 1 78.0464 -4.79
79.0541 C6H7+ 1 79.0542 -1.79
88.039 C3H6NO2+ 1 88.0393 -3.6
89.0385 C7H5+ 1 89.0386 -1.04
91.0542 C7H7+ 1 91.0542 -0.63
92.0495 C6H6N+ 1 92.0495 0.01
94.0651 C6H8N+ 1 94.0651 0.12
95.049 C6H7O+ 1 95.0491 -1.89
96.984 C5H2Cl+ 1 96.984 0.82
102.0338 C7H4N+ 1 102.0338 -0.59
102.0463 C8H6+ 1 102.0464 -1.37
104.0496 C7H6N+ 1 104.0495 1.23
105.0445 C6H5N2+ 1 105.0447 -1.7
106.0409 C7H6O+ 1 106.0413 -3.63
106.065 C7H8N+ 1 106.0651 -0.88
110.06 C6H8NO+ 2 110.06 0
110.9993 C6H4Cl+ 1 110.9996 -2.84
112.0077 C6H5Cl+ 1 112.0074 2.4
113.015 C6H6Cl+ 1 113.0153 -2.05
117.0574 C8H7N+ 1 117.0573 0.98
118.0651 C8H8N+ 1 118.0651 0.03
120.0445 C7H6NO+ 2 120.0444 0.65
122.0599 C7H8NO+ 2 122.06 -0.83
122.9995 C7H4Cl+ 1 122.9996 -0.8
124.0074 C7H5Cl+ 1 124.0074 -0.42
128.0493 C9H6N+ 1 128.0495 -1.54
129.0447 C8H5N2+ 1 129.0447 -0.2
129.0569 C9H7N+ 1 129.0573 -2.82
130.0398 C7H4N3+ 1 130.04 -1.23
137.0153 C8H6Cl+ 1 137.0153 0.07
138.0107 C7H5ClN+ 1 138.0105 1.53
139.0056 C6H4ClN2+ 2 139.0058 -0.88
141.0103 C7H6ClO+ 1 141.0102 1.09
146.0602 C9H8NO+ 2 146.06 1.02
148.0395 C8H6NO2+ 2 148.0393 1.07
150.0101 C8H5ClN+ 2 150.0105 -2.87
163.0632 C6H12ClN2O+ 2 163.0633 -0.7
164.026 C9H7ClN+ 2 164.0262 -0.95
165.0338 C9H8ClN+ 2 165.034 -0.82
169.0154 C10H3NO2+ 1 169.0158 -2.72
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
51.0228 2439386.2 18
53.0385 2837482.5 21
58.0286 2471350.5 18
59.0125 821628.7 6
63.0229 3033683.2 22
65.0384 4434890.5 33
72.984 5011855.5 37
75.023 1501593.6 11
77.0385 17168580 129
78.0339 1604501.5 12
78.046 1309018.8 9
79.0541 1877602.4 14
88.039 4298487 32
89.0385 9868505 74
91.0542 13876789 104
92.0495 6075746 45
94.0651 5822459.5 44
95.049 2575447.8 19
96.984 5132632 38
102.0338 953258.4 7
102.0463 3169562.8 23
104.0496 3495809.2 26
105.0445 4587450 34
106.0409 964781.1 7
106.065 2321046 17
110.06 3745735.8 28
110.9993 1641275.6 12
112.0077 848813.9 6
113.015 3662345.2 27
117.0574 3839806 29
118.0651 6699735 50
120.0445 1288129.6 9
122.0599 14270436 107
122.9995 132195392 999
124.0074 16540970 125
128.0493 2505706 18
129.0447 2121406.8 16
129.0569 1471354.6 11
130.0398 2382352.2 18
137.0153 1744301.2 13
138.0107 4826808.5 36
139.0056 3169202 23
141.0103 12705030 96
146.0602 5198345.5 39
148.0395 2195404.8 16
150.0101 2013257.1 15
163.0632 3483663.8 26
164.026 10175303 76
165.0338 1195845 9
169.0154 1894772.9 14
//
