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
//