ACCESSION: MSBNK-BAFG-CSL23111019149
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05dj-0941000000-4115186f0ff5364300a8
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  65.013 1.2 19
  65.9981 4.3 70
  66.0078 10.2 166
  68.9943 8.6 140
  88.0183 0.7 11
  89.0021 0.7 11
  93.008 1.6 26
  107.0116 0.6 9
  108.0234 2.2 35
  109.0238 0.6 9
  111.0665 3 49
  116.0126 6.2 101
  122.035 1.2 19
  123.0184 13.1 214
  128.0301 37.8 618
  133.013 2.6 42
  135.0064 1.7 27
  135.0309 1.6 26
  136.0191 21.7 354
  146.0214 50.7 828
  147.0178 2.2 35
  148.0232 1.7 27
  149.0042 1.4 22
  149.0136 1.4 22
  150.0287 5.4 88
  156.0257 61.1 999
  160.0265 1 16
  162.0408 21.5 351
  163.0229 1.4 22
  164.0305 8.7 142
  165.041 5.7 93
  172.0222 0.7 11
  174.014 2.1 34
  176.0324 12.8 209
  177.0015 1.6 26
  178.0452 1.2 19
  179.057 24.7 403
  180.0529 5.8 94
  186.0296 1.3 21
  187.0109 1.6 26
  193.0395 0.7 11
  193.0609 2.2 35
  201.0165 4.3 70
  202.0319 0.7 11
  211.0237 1.8 29
  214.0073 0.6 9
  216.0377 7.2 117
  224.0288 1.6 26
  225.0198 2.3 37
  225.0381 1.1 17
  226.0085 0.9 14
  226.0571 1 16
  227.0168 11.1 181
  230.0316 1 16
  230.0443 1.4 22
  237.0358 1.5 24
  238.0218 1.6 26
  239.0412 1.4 22
  240.0337 2.7 44
  240.0552 0.8 13
  245.0669 0.7 11
  251.0015 1.1 17
  251.0194 9.4 153
  252.0189 3.3 53
  252.0325 2.6 42
  253.047 7.3 119
  254.0484 2.7 44
  254.0662 0.8 13
  255.0555 1.1 17
  264.0325 1.6 26
  265.0215 1.8 29
  267.0116 0.8 13
  267.0459 5.6 91
  268.0159 1 16
  268.035 1.1 17
  270.0488 4 65
  280.0146 0.7 11
  283.0435 6.8 111
  285.0704 9 147
  286.0635 2.4 39
  291.0199 15.4 251
  292.0344 15.3 250
  293.0335 1.3 21
  295.0294 0.8 13
  296.0339 2.5 40
  303.0576 1.1 17
  307.0511 10.7 174
  308.018 1.7 27
  308.0438 0.8 13
  314.0634 2.9 47
  317.01 4.4 71
  323.0492 30.4 497
  329.0809 0.8 13
  334.0117 1.9 31
  349.034 4.4 71
  354.983 3.3 53
  386.9895 0.7 11
  387.0157 1.6 26
//