ACCESSION: MSBNK-BAFG-CSL23111019151
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00os-2930000000-c48879303307d4a5b7ea
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  40.0052 0.8 29
  41.0145 0.7 25
  41.9974 0.4 14
  64.006 0.6 22
  65.0122 2.5 92
  66.0082 20 737
  68.9952 6.2 228
  76.0183 0.4 14
  79.0253 0.4 14
  81.0201 0.6 22
  88.0179 3.2 117
  89.0021 1.7 62
  90.0069 0.7 25
  92.0113 0.7 25
  93.0086 4.4 162
  106.0077 1 36
  106.03 0.8 29
  107.011 1.4 51
  108.0003 0.4 14
  108.0258 6.7 246
  109.02 1.1 40
  111.0694 0.8 29
  116.0126 9 331
  117.0292 0.7 25
  119.0097 0.9 33
  122.013 0.5 18
  123.0187 11.3 416
  125.0311 0.5 18
  126.0163 0.9 33
  128.0307 20.7 763
  129.0028 0.7 25
  133.0147 1 36
  134.0142 0.4 14
  135.006 2.2 81
  135.0286 0.6 22
  135.0395 0.4 14
  136.0188 8.9 328
  146.0222 27.1 999
  147.0202 7.4 272
  148.0278 1.9 70
  149.009 4.1 151
  150.027 1.3 47
  152.0055 0.7 25
  156.026 16.9 622
  157.0376 0.4 14
  158.011 0.5 18
  159.0116 0.7 25
  159.0262 0.7 25
  161.0206 0.5 18
  162.0415 8.8 324
  163.0192 0.9 33
  164.034 2.6 95
  165.03 1.7 62
  171.0419 0.6 22
  172.0229 2.8 103
  173.0198 2.2 81
  174.0284 0.9 33
  179.0607 0.9 33
  180.0538 1.2 44
  184.0082 0.8 29
  185.0171 2.4 88
  186.0275 1.1 40
  187.0138 1.3 47
  187.0492 0.7 25
  200.0375 0.8 29
  201.0155 4.5 165
  202.0238 0.4 14
  208.9894 0.6 22
  211.0222 6.6 243
  216.0394 1 36
  224.0065 0.4 14
  224.0263 0.6 22
  225.0242 7.5 276
  227.0187 10.6 390
  230.039 0.6 22
  237.0268 0.6 22
  238.0197 2.6 95
  238.0337 0.8 29
  239.0366 1.4 51
  240.0253 0.7 25
  240.0418 0.7 25
  251.0182 6 221
  251.9997 0.6 22
  252.0309 2.5 92
  253.0453 2.1 77
  254.0479 0.9 33
  254.0617 0.5 18
  255.0448 0.6 22
  264.0375 2.1 77
  265.0273 0.6 22
  266.0305 0.9 33
  267.0235 2 73
  270.0412 1 36
  286.0654 0.5 18
  290.026 0.9 33
  291.0289 4.6 169
  292.0275 0.8 29
  301.9601 0.6 22
  301.9935 0.7 25
  317.0164 1.9 70
  323.05 0.5 18
  354.9697 1.1 40
//