ACCESSION: MSBNK-Eawag-EQ00010805
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001i-3900000000-ba472f4642302a90e811
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.87
51.0229 C4H3+ 1 51.0229 -1.05
53.0022 C3HO+ 1 53.0022 -0.75
65.0386 C5H5+ 1 65.0386 -0.36
67.0178 C4H3O+ 1 67.0178 -0.88
67.0416 C4H5N+ 1 67.0417 -1.07
68.9971 C3HO2+ 1 68.9971 -0.8
72.9839 C3H2Cl+ 1 72.984 -0.64
74.015 C6H2+ 1 74.0151 -0.72
75.0101 C5HN+ 1 75.0104 -2.79
75.0229 C6H3+ 1 75.0229 -0.48
76.0181 C5H2N+ 1 76.0182 -0.79
77.0259 C5H3N+ 1 77.026 -0.96
78.0338 C5H4N+ 1 78.0338 -0.56
82.9449 CHCl2+ 1 82.945 -0.42
84.9839 C4H2Cl+ 1 84.984 -0.06
86.9632 C3ClO+ 1 86.9632 -0.08
96.9839 C5H2Cl+ 1 96.984 -0.2
98.9996 C5H4Cl+ 1 98.9996 -0.02
104.0131 C6H2NO+ 1 104.0131 -0.25
106.9447 C3HCl2+ 1 106.945 -2.44
108.9839 C6H2Cl+ 1 108.984 -0.11
113.0386 C9H5+ 1 113.0386 -0.18
125.9869 C6H3ClO+ 2 125.9867 2.01
128.0022 C6H5ClO+ 1 128.0023 -1.2
132.9605 C5H3Cl2+ 1 132.9606 -0.75
140.0495 C10H6N+ 1 140.0495 -0.1
144.9606 C6H3Cl2+ 1 144.9606 -0.04
146.9994 C9H4Cl+ 1 146.9996 -1.28
160.9556 C6H3Cl2O+ 1 160.9555 0.33
162.9713 C6H5Cl2O+ 1 162.9712 0.73
172.9668 C9ClNO+ 1 172.9663 2.66
173.0151 C11H6Cl+ 1 173.0153 -0.76
174.0103 C10H5ClN+ 2 174.0105 -0.98
175.0181 C10H6ClN+ 2 175.0183 -1.22
176.0023 C10H5ClO+ 2 176.0023 -0.48
182.9761 C9H5Cl2+ 1 182.9763 -0.95
188.9502 C7H3Cl2O2+ 1 188.9505 -1.45
203.013 C11H6ClNO+ 2 203.0132 -1.27
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 27497.7 37
51.0229 24337.8 33
53.0022 32087.4 44
65.0386 47987.3 66
67.0178 28323.6 39
67.0416 12056.3 16
68.9971 52304.7 72
72.9839 65748.8 90
74.015 66891.1 92
75.0101 7720.8 10
75.0229 16924.7 23
76.0181 93395.8 128
77.0259 31723.5 43
78.0338 21639.5 29
82.9449 32470.5 44
84.9839 21149.8 29
86.9632 118922.5 164
96.9839 33345.6 46
98.9996 9061.2 12
104.0131 85753.9 118
106.9447 29381.1 40
108.9839 361617 499
113.0386 17143.5 23
125.9869 18695.5 25
128.0022 12990.7 17
132.9605 723463.9 999
140.0495 206024.2 284
144.9606 61551.4 84
146.9994 42734.1 59
160.9556 14269.5 19
162.9713 26322.6 36
172.9668 129101.7 178
173.0151 109082.5 150
174.0103 54157.7 74
175.0181 23001.3 31
176.0023 28200.4 38
182.9761 37977.7 52
188.9502 91048.3 125
203.013 39141.8 54
//
