ACCESSION: MSBNK-Eawag-EQ01130208
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-024s-9100000000-c1106675ede5f4cf7ddc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.93
51.0229 C4H3+ 1 51.0229 -0.87
53.0386 C4H5+ 1 53.0386 -0.45
62.0151 C5H2+ 1 62.0151 -0.78
63.0229 C5H3+ 1 63.0229 -0.87
65.0385 C5H5+ 1 65.0386 -0.75
66.0464 C5H6+ 1 66.0464 -0.42
67.0542 C5H7+ 1 67.0542 -0.92
72.9839 C3H2Cl+ 1 72.984 -0.36
74.0152 C6H2+ 1 74.0151 1.25
75.0228 C6H3+ 1 75.0229 -1.57
76.0182 C5H2N+ 1 76.0182 0.14
76.0309 C6H4+ 1 76.0308 1.41
77.0386 C6H5+ 1 77.0386 0.25
78.0339 C5H4N+ 1 78.0338 0.82
78.0465 C6H6+ 1 78.0464 0.68
79.0542 C6H7+ 1 79.0542 -0.72
84.984 C4H2Cl+ 1 84.984 0.23
87.023 C7H3+ 1 87.0229 0.29
88.0306 C7H4+ 1 88.0308 -1.16
89.0385 C7H5+ 1 89.0386 -0.35
90.0464 C7H6+ 1 90.0464 -0.49
91.0542 C7H7+ 1 91.0542 -0.04
92.0495 C6H6N+ 1 92.0495 -0.24
93.0571 C6H7N+ 1 93.0573 -2.18
94.0652 C6H8N+ 1 94.0651 0.28
95.0494 C6H7O+ 2 95.0491 3.09
96.0445 C5H6NO+ 2 96.0444 1.12
96.9839 C5H2Cl+ 1 96.984 -0.83
98.9997 C5H4Cl+ 1 98.9996 1.38
102.0335 C7H4N+ 1 102.0338 -2.91
102.0465 C8H6+ 1 102.0464 0.95
103.0412 C7H5N+ 1 103.0417 -3.97
104.0495 C7H6N+ 1 104.0495 0.5
105.0448 C6H5N2+ 1 105.0447 0.55
106.0651 C7H8N+ 1 106.0651 -0.52
110.0603 C6H8NO+ 2 110.06 2.08
110.9993 C6H4Cl+ 1 110.9996 -3.19
117.0572 C8H7N+ 1 117.0573 -1.11
122.0598 C7H8NO+ 1 122.06 -1.71
122.9995 C7H4Cl+ 1 122.9996 -0.56
139.006 C6H4ClN2+ 1 139.0058 1.97
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0151 2793063.2 61
51.0229 18691654 411
53.0386 5609119.5 123
62.0151 9073147 199
63.0229 29924218 658
65.0385 15260815 336
66.0464 2449614 53
67.0542 1157800.6 25
72.9839 40011668 881
74.0152 1389014.1 30
75.0228 15017568 330
76.0182 1928705.2 42
76.0309 1039940.9 22
77.0386 16732774 368
78.0339 4452531 98
78.0465 3978756.2 87
79.0542 1061690.4 23
84.984 1406499 30
87.023 5218250 114
88.0306 4079094.8 89
89.0385 36363260 800
90.0464 978327.8 21
91.0542 3466439.8 76
92.0495 8767281 193
93.0571 2096735.4 46
94.0652 6719751.5 147
95.0494 2430538.2 53
96.0445 854979.6 18
96.9839 45370680 999
98.9997 1210440.6 26
102.0335 1131542.1 24
102.0465 1443406.2 31
103.0412 732241.6 16
104.0495 2901162.2 63
105.0448 3770456.2 83
106.0651 2508562 55
110.0603 2349582.8 51
110.9993 1010355.9 22
117.0572 1538335 33
122.0598 2502296.5 55
122.9995 19721118 434
139.006 1420831.4 31
//
