MassBank Record: MSBNK-BAFG-CSL23111018782
ACCESSION: MSBNK-BAFG-CSL23111018782
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; 150 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$NAME: Picolinafen
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C19H12F4N2O2
CH$EXACT_MASS: 376.0835
CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F
CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
CH$LINK: CAS
137641-05-5
CH$LINK: INCHIKEY
CWKFPEBMTGKLKX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 15.501 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
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: splash10-00fr-9000000000-e57bd504ab9647cfa4b4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
30.9964 0.5 13
35.9987 0.5 13
37.0067 2.5 68
38.0138 2.7 73
39.0221 4.2 114
50.0134 1.5 40
51.0025 2.1 57
51.0216 0.5 13
57.0119 2.1 57
61.0054 0.6 16
62.0132 0.6 16
63.0215 0.6 16
68.0046 0.6 16
68.9927 6.4 174
69.0115 2.1 57
73.0055 4.8 131
74.0136 36.6 999
75.0032 7.3 199
75.021 28.3 772
81.0124 1 27
87.0185 0.8 21
88.0134 0.5 13
92.9938 0.6 16
95.0078 0.7 19
95.0269 1.9 51
98.0125 0.8 21
99.0038 3.2 87
113.0374 0.8 21
117.0113 0.5 13
119.0085 0.8 21
122.0137 2 54
123.0038 0.5 13
123.0171 0.5 13
123.0292 0.7 19
125.0172 1.3 35
145.0246 0.7 19
//