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
//