MassBank Record: MSBNK-BAFG-CSL23111019150
ACCESSION: MSBNK-BAFG-CSL23111019150
RECORD_TITLE: Pyroxsulam; 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$NAME: Pyroxsulam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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: splash10-056s-1940000000-c0b87a2c6fed0cd944df
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
41.0151 0.4 10
41.9971 0.5 13
64.0061 0.6 16
65.0109 1.7 46
65.999 6 163
66.0089 10.8 294
68.9943 6.1 166
78.0324 0.5 13
79.0259 0.5 13
81.0218 1.1 30
88.0183 1.5 40
89.0012 1.3 35
92.0077 0.5 13
92.0136 0.4 10
93.0079 2.8 76
106.0302 1.2 32
107.0109 1.6 43
107.9987 0.5 13
108.0247 4.6 125
111.0665 1.3 35
116.0133 7.8 212
117.032 0.6 16
123.0192 13.3 363
125.0358 1 27
126.0152 1.2 32
128.0309 27.1 739
129.0047 0.5 13
133.0154 1.2 32
135.0063 2.8 76
135.0335 0.6 16
136.0182 12 327
146.0215 36.6 999
147.0178 5.7 155
148.0254 1.8 49
148.0362 0.5 13
149.0081 4.4 120
150.029 2.2 60
152.003 0.5 13
156.0245 32.2 878
158.0166 0.6 16
159.0165 0.6 16
160.0251 0.6 16
161.0274 0.5 13
162.0409 14.3 390
163.0215 1.7 46
164.0347 5.3 144
165.0272 1.3 35
165.0409 1.4 38
171.0482 0.4 10
172.0242 1.2 32
173.0185 1.2 32
174.02 1 27
176.0079 0.4 10
176.0325 1.2 32
177.0044 0.8 21
179.0549 5 136
180.0491 2.3 62
185.0188 1.2 32
186.021 0.6 16
186.0379 0.8 21
187.0092 2 54
187.0497 0.4 10
193.0404 0.7 19
193.062 0.5 13
200.027 0.4 10
200.0364 0.7 19
201.013 6.7 182
202.0191 0.8 21
208.9743 0.5 13
210.0198 0.5 13
211.0226 3.2 87
214.0226 0.5 13
216.038 1.9 51
216.052 0.7 19
222.0283 0.6 16
224.0296 1.4 38
225.0158 6.3 171
226.0036 0.6 16
226.0277 0.4 10
227.0185 13.1 357
230.0406 0.7 19
237.0406 1.6 43
238.0287 3.5 95
239.0368 1.8 49
240.0339 3.3 90
251.0169 8.8 240
252.029 5.4 147
253.0425 6.2 169
254.0544 1.3 35
264.0377 2.6 70
265.024 1.4 38
266.018 0.7 19
266.0431 1.1 30
267.0094 1.8 49
267.0413 0.6 16
267.0541 0.4 10
268.018 1 27
270.0515 2.6 70
280.002 0.5 13
280.0225 0.4 10
283.0375 2 54
285.0701 1.2 32
286.0469 0.6 16
286.065 1.6 43
290.0195 0.9 24
291.0226 6.7 182
291.0414 2.4 65
292.032 5.8 158
293.0123 0.4 10
293.0472 0.6 16
299.037 0.8 21
301.9745 0.8 21
301.9974 0.5 13
303.0319 1 27
304.0066 0.4 10
307.0338 0.5 13
307.0545 1 27
308.0273 1.2 32
317.0041 3.2 87
317.0317 0.6 16
323.0428 1.5 40
323.0563 0.7 19
327.9979 0.4 10
354.9701 1 27
354.9989 1.2 32
387.0026 0.4 10
387.0206 0.4 10
//
system version 2.2.8-SNAPSHOT