ACCESSION: MSBNK-Eawag-EQ01130209
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-03ka-9000000000-2942d69da90676f34081
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.66
51.0229 C4H3+ 1 51.0229 -0.72
53.0385 C4H5+ 1 53.0386 -1.25
61.0073 C5H+ 1 61.0073 1.06
62.0151 C5H2+ 1 62.0151 -0.23
63.0229 C5H3+ 1 63.0229 -0.21
65.0385 C5H5+ 1 65.0386 -0.86
66.0464 C5H6+ 1 66.0464 -0.31
72.9839 C3H2Cl+ 1 72.984 -0.26
74.015 C6H2+ 1 74.0151 -0.82
75.0228 C6H3+ 1 75.0229 -1.06
76.0183 C5H2N+ 1 76.0182 2.05
76.0306 C6H4+ 1 76.0308 -1.5
77.0385 C6H5+ 1 77.0386 -1.63
78.0338 C5H4N+ 1 78.0338 -0.84
78.0464 C6H6+ 1 78.0464 0.2
87.0229 C7H3+ 1 87.0229 0.11
88.0307 C7H4+ 1 88.0308 -0.3
89.0385 C7H5+ 1 89.0386 -0.61
93.0572 C6H7N+ 1 93.0573 -0.95
94.0653 C6H8N+ 1 94.0651 1.58
96.9839 C5H2Cl+ 1 96.984 -0.52
105.0449 C6H5N2+ 1 105.0447 1.35
106.065 C7H8N+ 1 106.0651 -1.02
122.9997 C7H4Cl+ 1 122.9996 0.75
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.015 3897377 153
51.0229 18780246 740
53.0385 4450483.5 175
61.0073 1047902.8 41
62.0151 18818366 741
63.0229 23378998 921
65.0385 10153449 400
66.0464 2033962.4 80
72.9839 25349162 999
74.015 5496557.5 216
75.0228 13020722 513
76.0183 2113303.8 83
76.0306 1634327.6 64
77.0385 7642324 301
78.0338 2665099 105
78.0464 2099405.8 82
87.0229 3298116.5 129
88.0307 1561390.8 61
89.0385 18300852 721
93.0572 1575085 62
94.0653 2224288.8 87
96.9839 25133772 990
105.0449 2109761.5 83
106.065 963201.6 37
122.9997 2088135.9 82
//
