ACCESSION: MSBNK-BAFG-CSL23111018206
RECORD_TITLE: Fluazifop-P-butyl; 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$NAME: Fluazifop-P-butyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 79241-46-6
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 15.933 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$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$SPLASH: splash10-0f7c-2190000000-168aa602ee5271f7358c
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0231 17.1 16
  41.0387 30.3 29
  57.0696 18.2 17
  65.0382 78.6 76
  91.0538 664.6 650
  93.0328 26.8 26
  119.0484 65.8 64
  121.0275 21.6 21
  141.0565 35.9 35
  146.0199 56.4 55
  147.0282 70.3 68
  158.0589 13.6 13
  164.0304 56.2 55
  167.0722 14 13
  169.051 11.4 11
  185.0425 12.3 12
  186.0507 18.7 18
  190.045 26.1 25
  198.0502 42.8 41
  210.051 16.4 16
  211.0587 26.8 26
  212.068 14.1 13
  213.0774 20.5 20
  216.0607 11.1 10
  218.0399 69.7 68
  226.0466 22.5 22
  226.0814 34.5 33
  227.0542 293.7 287
  235.0593 16.5 16
  236.0673 33 32
  238.0466 1020.4 999
  239.0537 14.3 14
  240.0632 11.4 11
  254.0509 751.5 735
  255.049 71.6 70
  256.0569 128.6 125
  264.0628 20.4 19
  282.0726 199.9 195
//