MassBank Record: MSBNK-BAFG-CSL23111019152
ACCESSION: MSBNK-BAFG-CSL23111019152
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-016r-5930000000-fdfd76f583c55c06e67f
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
40.0064 0.6 42
41.9984 0.5 35
64.0047 0.7 49
65.0139 2.6 184
65.998 5.3 375
66.0084 14.1 999
68.994 4.3 304
76.0163 0.6 42
88.0182 3.6 255
89.0049 1.5 106
90.0085 1 70
92.0112 0.9 63
93.0079 2.3 162
106.0077 1.1 77
106.0298 0.6 42
107.0099 2.4 170
108.0234 4 283
109.0168 1 70
116.0139 4.7 333
117.0267 0.5 35
119.0104 0.5 35
119.023 0.6 42
123.017 3.6 255
126.0139 1.1 77
128.0303 5.5 389
135.0082 1.6 113
136.0187 2.6 184
146.022 8.7 616
147.0189 4.5 318
148.0236 1 70
149.0091 2.3 162
150.0296 0.5 35
153.0139 0.5 35
154.0236 0.5 35
156.0263 2.9 205
157.0106 0.4 28
157.0443 0.4 28
159.012 1 70
162.018 0.8 56
162.0411 2.4 170
164.0308 0.9 63
165.0237 0.5 35
171.0118 1.1 77
172.0235 2 141
173.0176 2.7 191
174.0292 0.4 28
184.0133 1 70
185.0174 1 70
186.0332 0.5 35
200.0377 0.7 49
201.0042 0.6 42
201.0185 1.1 77
210.0329 0.4 28
211.0196 2.9 205
211.0407 0.5 35
222.0331 0.6 42
225.0246 3.8 269
227.0185 6.7 474
238.02 0.7 49
238.0359 0.5 35
239.035 0.6 42
251.0087 0.8 56
251.0294 1.5 106
267.0071 0.5 35
291.0142 0.5 35
291.0341 0.4 28
//
system version 2.2.8-SNAPSHOT