MassBank Record: MSBNK-BAFG-CSL23111019148
ACCESSION: MSBNK-BAFG-CSL23111019148
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-05di-0935000000-8a6dfe032085667afbfa
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
65.9965 2.7 19
66.0082 3.8 27
68.9938 12.4 88
111.066 2.5 17
116.0121 1.8 12
123.0184 9.6 68
128.031 42.1 301
136.0186 27.4 196
146.0223 47.7 341
149.0049 1.9 13
150.0299 8.2 58
156.0263 84.8 606
162.0408 14.5 103
164.0337 13 93
165.0418 17.6 125
174.0155 2.3 16
176.0314 78.4 561
177.0051 2.4 17
179.0555 77.6 555
180.0533 8.7 62
187.0103 1.6 11
193.0605 10.3 73
208.978 1.4 10
216.0364 15.9 113
227.0155 4 28
230.04 10.2 72
237.0382 2.8 20
238.0216 1.9 13
240.0379 2.1 15
251.0127 3.6 25
252.0192 2.4 17
253.0436 3.5 25
254.0501 2 14
255.0538 2.2 15
267.0476 29.4 210
268.0373 1.7 12
270.0478 2.8 20
283.0425 26.7 191
285.0698 39.3 281
291.0216 6.6 47
292.0317 20.8 148
293.0424 3 21
296.039 2.6 18
303.0376 1.4 10
307.0526 63.3 452
314.0567 6 42
317.0168 1.4 10
323.0495 139.6 999
324.0492 1.8 12
329.0795 17 121
338.0657 2.8 20
338.083 1.7 12
339.035 1.8 12
339.0661 3 21
349.0367 11.9 85
354.067 4.6 32
387.0085 6.6 47
433.0466 1.7 12
433.0669 1.9 13
//
system version 2.2.8-SNAPSHOT