ACCESSION: MSBNK-BAFG-CSL23111019147
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0059-0519300000-4969eed661b7c4728096
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  68.9951 4.6 20
  128.032 15.6 70
  136.0206 9.8 44
  146.0217 13.7 62
  150.0327 2.4 10
  156.0278 30 136
  162.0422 2.5 11
  164.0328 5.3 24
  165.0421 18 81
  176.0317 110.5 501
  179.0566 172.6 783
  180.0516 2.8 12
  193.059 3.5 15
  216.0376 16.1 73
  230.0432 3.7 16
  239.9969 5.2 23
  267.0479 15 68
  283.0441 26.1 118
  285.0703 38.8 176
  292.0343 10.2 46
  293.0389 3.5 15
  297.0525 3.5 15
  307.0542 140.6 637
  311.0485 8.2 37
  322.0496 3.3 14
  323.0496 130.3 591
  324.0537 5.6 25
  329.0815 106.1 481
  338.0705 77.6 352
  339.0409 17.1 77
  339.0741 59.8 271
  349.0384 4.3 19
  354.0667 57.2 259
  369.0901 46 208
  387.0104 4 18
  433.051 220.2 999
//