MassBank Record: MSBNK-BAFG-CSL23111019153
ACCESSION: MSBNK-BAFG-CSL23111019153
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 90 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$NAME: Pyroxsulam
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C14H13F3N6O5S
CH$EXACT_MASS: 434.062
CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC
CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22)
CH$LINK: CAS
422556-08-9
CH$LINK: INCHIKEY
GLBLPMUBLHYFCW-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9.651 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 433.0547
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: splash10-014i-9820000000-9f228eff6aceb130cf96
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
40.0045 0.5 26
41.9969 0.8 42
64.0059 1.4 73
65.0134 2.9 152
66.008 19 999
68.9954 2.9 152
88.0167 2.6 136
89.0025 1.2 63
90.0062 0.9 47
92.0132 0.5 26
93.0086 2.1 110
106.0093 1 52
106.0274 0.8 42
107.012 1.5 78
108.0256 1.7 89
109.0213 1.1 57
114.009 0.5 26
116.0145 2 105
123.0178 1.1 57
126.013 0.5 26
128.0351 1.4 73
135.0035 0.5 26
136.0192 1.2 63
146.0213 3 157
147.0173 2.4 126
149.0105 1.1 57
153.0158 0.6 31
156.0263 0.6 31
158.0219 0.7 36
159.019 1.1 57
161.0249 0.5 26
162.0409 1 52
163.025 0.4 21
165.0296 0.5 26
171.0377 0.4 21
172.0247 1.7 89
173.0178 1.7 89
184.016 1.1 57
185.0173 0.9 47
201.0159 0.7 36
201.0241 0.5 26
211.0237 2.2 115
225.0256 1.4 73
227.0086 1.2 63
227.0209 1.7 89
251.023 1.7 89
291.0189 0.4 21
//
system version 2.2.8-SNAPSHOT