ACCESSION: MSBNK-BAFG-CSL23111018211
RECORD_TITLE: Fluazifop-P-butyl; 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$NAME: Fluazifop-P-butyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0f7c-3390000000-5d77a28b8bc65db9c91b
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  39.023 26.5 34
  41.0389 40.8 53
  57.0698 12.6 16
  65.0384 117.1 152
  75.022 9.8 12
  77.0376 9.7 12
  91.054 504.6 656
  93.0331 24.6 32
  119.0482 28.7 37
  121.0278 14.9 19
  126.0142 18.3 23
  127.022 10.7 13
  130.0641 10 13
  131.0484 19.8 25
  140.0501 9.9 12
  141.0565 89.3 116
  146.0203 111.1 144
  147.0283 93.8 122
  158.0594 32.5 42
  163.035 9.3 12
  164.0312 62.7 81
  167.0725 19.3 25
  168.0438 22.1 28
  169.0513 27.1 35
  170.0396 11.4 14
  180.0369 15.2 19
  184.0359 8.2 10
  185.0444 18.7 24
  186.0517 11.1 14
  188.0497 16.9 21
  190.0455 56.3 73
  198.0509 58.8 76
  199.0581 8.6 11
  200.0356 9.7 12
  207.0466 14.4 18
  208.0569 9.2 11
  209.0441 23.9 31
  210.0512 28.2 36
  211.0594 32.8 42
  212.0696 12.2 15
  216.0615 9.9 12
  218.0406 124.3 161
  226.0487 34.3 44
  226.0833 16.1 20
  227.0547 226.2 294
  235.0597 22.3 29
  236.0671 17.1 22
  238.0471 767.6 999
  239.0521 8.1 10
  254.0433 463.7 603
  255.0504 15.1 19
  256.0572 46.2 60
  264.0618 8.8 11
  282.072 26.1 33
//