ACCESSION: MSBNK-BAFG-CSL23111019148
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$SPLASH: splash10-05di-0935000000-8a6dfe032085667afbfa
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  65.9965 2.7 19
  66.0082 3.8 27
  68.9938 12.4 88
  111.066 2.5 17
  116.0121 1.8 12
  123.0184 9.6 68
  128.031 42.1 301
  136.0186 27.4 196
  146.0223 47.7 341
  149.0049 1.9 13
  150.0299 8.2 58
  156.0263 84.8 606
  162.0408 14.5 103
  164.0337 13 93
  165.0418 17.6 125
  174.0155 2.3 16
  176.0314 78.4 561
  177.0051 2.4 17
  179.0555 77.6 555
  180.0533 8.7 62
  187.0103 1.6 11
  193.0605 10.3 73
  208.978 1.4 10
  216.0364 15.9 113
  227.0155 4 28
  230.04 10.2 72
  237.0382 2.8 20
  238.0216 1.9 13
  240.0379 2.1 15
  251.0127 3.6 25
  252.0192 2.4 17
  253.0436 3.5 25
  254.0501 2 14
  255.0538 2.2 15
  267.0476 29.4 210
  268.0373 1.7 12
  270.0478 2.8 20
  283.0425 26.7 191
  285.0698 39.3 281
  291.0216 6.6 47
  292.0317 20.8 148
  293.0424 3 21
  296.039 2.6 18
  303.0376 1.4 10
  307.0526 63.3 452
  314.0567 6 42
  317.0168 1.4 10
  323.0495 139.6 999
  324.0492 1.8 12
  329.0795 17 121
  338.0657 2.8 20
  338.083 1.7 12
  339.035 1.8 12
  339.0661 3 21
  349.0367 11.9 85
  354.067 4.6 32
  387.0085 6.6 47
  433.0466 1.7 12
  433.0669 1.9 13
//