MassBank Record: MSBNK-BAFG-CSL23111018154
ACCESSION: MSBNK-BAFG-CSL23111018154
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Fluroxypyr
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C7H5Cl2FN2O3
CH$EXACT_MASS: 253.9661
CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F
CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
CH$LINK: CAS
69377-81-7
CH$LINK: INCHIKEY
MEFQWPUMEMWTJP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.859 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 254.9734
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-006x-4900000000-9c32d9b266f67f9ef2bd
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
48.9846 1.2 54
60.9827 0.5 22
61.9791 0.4 18
62.9627 1.1 49
64.0178 0.5 22
66.9745 5.8 262
70.0076 0.6 27
71.975 0.6 27
72.9825 1.6 72
73.9788 1.5 67
74.9866 0.6 27
77.0137 0.6 27
82.0082 1.9 85
82.944 3.2 144
83.0152 1.1 49
84.0245 1.2 54
85.9794 1.5 67
89.9659 0.9 40
90.9734 22.1 999
91.0289 0.4 18
91.9672 0.4 18
91.9835 0.5 22
93.984 1.5 67
97.9786 4.1 185
98.9856 2.3 103
99.9937 1.4 63
100.9347 1.1 49
103.9686 0.6 27
105.985 0.9 40
106.944 7.9 357
109.0196 0.6 27
109.9803 0.5 22
110.0258 2.9 131
111.0353 5 226
112.9891 2.2 99
115.9694 2 90
116.978 2 90
117.9842 7.8 352
118.9932 2.1 94
121.956 1.1 49
124.935 18.1 818
124.9886 1.7 76
125.9971 3.9 176
126.9538 0.4 18
131.9398 2.2 99
132.995 0.7 31
133.9552 11.4 515
142.9772 1 45
143.987 9.7 438
144.995 3.2 144
146.0025 9.4 424
151.9458 10.3 465
152.9548 1.3 58
160.967 2.6 117
175.9483 0.5 22
178.9567 3.9 176
180.9746 2.1 94
182.9113 0.8 36
210.9306 0.6 27
//