ACCESSION: MSBNK-BAFG-CSL23111019153
RECORD_TITLE: Pyroxsulam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-9820000000-9f228eff6aceb130cf96
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  40.0045 0.5 26
  41.9969 0.8 42
  64.0059 1.4 73
  65.0134 2.9 152
  66.008 19 999
  68.9954 2.9 152
  88.0167 2.6 136
  89.0025 1.2 63
  90.0062 0.9 47
  92.0132 0.5 26
  93.0086 2.1 110
  106.0093 1 52
  106.0274 0.8 42
  107.012 1.5 78
  108.0256 1.7 89
  109.0213 1.1 57
  114.009 0.5 26
  116.0145 2 105
  123.0178 1.1 57
  126.013 0.5 26
  128.0351 1.4 73
  135.0035 0.5 26
  136.0192 1.2 63
  146.0213 3 157
  147.0173 2.4 126
  149.0105 1.1 57
  153.0158 0.6 31
  156.0263 0.6 31
  158.0219 0.7 36
  159.019 1.1 57
  161.0249 0.5 26
  162.0409 1 52
  163.025 0.4 21
  165.0296 0.5 26
  171.0377 0.4 21
  172.0247 1.7 89
  173.0178 1.7 89
  184.016 1.1 57
  185.0173 0.9 47
  201.0159 0.7 36
  201.0241 0.5 26
  211.0237 2.2 115
  225.0256 1.4 73
  227.0086 1.2 63
  227.0209 1.7 89
  251.023 1.7 89
  291.0189 0.4 21
//