ACCESSION: MSBNK-BAFG-CSL23111019160
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$SPLASH: splash10-05di-0934000000-4b1df930691ef3e53af2
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  65.9973 0.9 17
  66.0081 3.7 72
  68.9945 6.2 120
  81.0229 0.6 11
  93.0066 0.5 9
  108.0241 0.9 17
  111.0672 1.7 33
  116.0141 1.5 29
  123.0187 6.8 132
  128.0318 22 429
  133.0237 1.2 23
  135.007 0.7 13
  135.031 1.1 21
  136.0213 13.8 269
  146.0222 32.4 632
  147.0203 0.9 17
  149.0081 1.3 25
  150.0296 3.5 68
  156.0268 41.7 813
  162.0412 9.8 191
  163.0273 1.5 29
  164.033 6.2 120
  165.041 7.6 148
  174.0188 1.2 23
  176.0334 36.1 704
  177.0045 1.4 27
  178.0479 0.7 13
  179.0567 41.4 807
  180.0505 4.4 85
  186.021 0.8 15
  193.0571 3.2 62
  201.0143 0.9 17
  208.9774 0.5 9
  216.0382 8 156
  225.0204 1.1 21
  227.021 2.1 40
  230.0436 3.9 76
  237.0388 0.9 17
  238.0203 1.2 23
  239.039 0.8 15
  240.0361 1.9 37
  245.0714 1.1 21
  251.0143 4.3 83
  252.0266 3.4 66
  253.0197 0.6 11
  253.0443 3.4 66
  254.0482 0.7 13
  254.064 1.4 27
  255.0711 0.9 17
  265.0346 2.1 40
  267.0483 10.9 212
  268.0418 0.9 17
  270.0557 3.2 62
  283.0428 5.9 115
  285.0696 15.8 308
  286.0624 1.1 21
  291.0229 4.1 79
  291.0485 1.4 27
  292.0342 9.7 189
  293.0357 1.6 31
  295.0404 1 19
  296.0398 2 39
  297.0584 0.6 11
  299.0461 0.6 11
  299.0676 0.6 11
  303.044 0.6 11
  304.0454 0.5 9
  307.0582 28.4 554
  308.0184 0.8 15
  311.0439 0.7 13
  314.0602 1.6 31
  316.9956 0.6 11
  317.018 1.1 21
  322.0424 1.1 21
  323.0491 51.2 999
  327.991 0.5 9
  329.0856 11.9 232
  334.0124 0.6 11
  338.0753 4.7 91
  339.0759 2.4 46
  339.0989 1 19
  349.0355 3.4 66
  354.0704 4.3 83
  354.9906 1 19
  369.0859 1 19
  369.1112 0.9 17
  386.9941 1.1 21
  387.0164 2.1 40
  433.0476 17.8 347
//