ACCESSION: MSBNK-Eawag-EQ00010807
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 108
CH$NAME: BifenoxH
CH$NAME: Bifenox
CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H9Cl2NO5
CH$EXACT_MASS: 340.9857777
CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
CH$LINK: CAS
42576-02-3
CH$LINK: CHEBI
6613
CH$LINK: KEGG
C11066
CH$LINK: PUBCHEM
CID:39230
CH$LINK: INCHIKEY
SUSRORUBZHMPCO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35891
AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.553 min
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-9400000000-2d570e8d517b25b7c562
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.42
51.0228 C4H3+ 1 51.0229 -1.65
52.0181 C3H2N+ 1 52.0182 -0.71
53.0022 C3HO+ 1 53.0022 -0.39
62.0151 C5H2+ 1 62.0151 -0.26
63.0229 C5H3+ 1 63.0229 -1.14
65.0385 C5H5+ 1 65.0386 -0.72
72.9839 C3H2Cl+ 1 72.984 -0.96
74.015 C6H2+ 1 74.0151 -1.13
75.0104 C5HN+ 1 75.0104 0.47
75.0228 C6H3+ 1 75.0229 -1.2
76.0181 C5H2N+ 1 76.0182 -0.99
82.9449 CHCl2+ 1 82.945 -1.16
84.9839 C4H2Cl+ 1 84.984 -0.24
86.015 C7H2+ 1 86.0151 -0.82
86.9632 C3ClO+ 1 86.9632 -0.43
87.0227 C7H3+ 1 87.0229 -2.62
89.0386 C7H5+ 1 89.0386 0.07
96.9839 C5H2Cl+ 1 96.984 -0.75
98.9993 C5H4Cl+ 1 98.9996 -2.8
106.9448 C3HCl2+ 1 106.945 -1.37
108.9839 C6H2Cl+ 1 108.984 -0.04
112.0308 C9H4+ 1 112.0308 0.66
113.0385 C9H5+ 1 113.0386 -1.05
122.9996 C7H4Cl+ 1 122.9996 -0.34
125.9868 C6H3ClO+ 2 125.9867 0.68
132.9606 C5H3Cl2+ 1 132.9606 -0.52
137.0386 C11H5+ 1 137.0386 0.14
138.0465 C11H6+ 1 138.0464 0.6
140.0494 C10H6N+ 1 140.0495 -0.65
146.9996 C9H4Cl+ 1 146.9996 0.07
170.036 C11H6O2+ 2 170.0362 -1.19
173.0151 C11H6Cl+ 1 173.0153 -1.02
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 45818.1 71
51.0228 15762.6 24
52.0181 21690.8 33
53.0022 53208.9 82
62.0151 22623.5 35
63.0229 65705.5 101
65.0385 92546.8 143
72.9839 261069.5 404
74.015 644677.8 999
75.0104 32046.4 49
75.0228 158182.6 245
76.0181 124564 193
82.9449 97278.6 150
84.9839 18847.1 29
86.015 13716.8 21
86.9632 25658.6 39
87.0227 21340.9 33
89.0386 15020.1 23
96.9839 103071.5 159
98.9993 8269.7 12
106.9448 51803.7 80
108.9839 273846.8 424
112.0308 7603.2 11
113.0385 131821.8 204
122.9996 15092.8 23
125.9868 12169.7 18
132.9606 101446.4 157
137.0386 43544.3 67
138.0465 46977.4 72
140.0494 72624 112
146.9996 17383.4 26
170.036 14767.7 22
173.0151 47352.9 73
//
