ACCESSION: MSBNK-BAFG-CSL23111017387
RECORD_TITLE: Flumioxazin; 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$NAME: Flumioxazin
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₁₅FN₂O₄
CH$EXACT_MASS: 354.1016
CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4
CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
CH$LINK: CAS 103361-09-7
CH$LINK: INCHIKEY FOUWCSDKDDHKQP-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 11.704 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$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$SPLASH: splash10-05bs-2980000000-d7f6d6ce6b20f23ab4d7
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  39.021 0.1 90
  51.0224 0.1 90
  53.0365 0.1 90
  53.0417 0.1 90
  68.0488 0.1 90
  75.0204 0.2 181
  77.0375 0.9 817
  79.0536 1 908
  80.0613 0.1 90
  81.0324 0.1 90
  81.0699 0.3 272
  83.0258 0.1 90
  91.055 0.2 181
  98.04 0.1 90
  101.0372 0.3 272
  105.0428 0.1 90
  107.0297 0.1 90
  107.0478 0.5 454
  108.0232 0.1 90
  108.0538 0.1 90
  116.0461 0.1 90
  121.0447 0.6 544
  122.0394 0.2 181
  124.0219 0.1 90
  128.0484 0.5 454
  128.0656 0.1 90
  129.043 0.2 181
  129.0721 0.1 90
  132.0468 0.2 181
  135.0452 0.1 90
  138.0323 0.1 90
  146.0399 0.1 90
  147.0465 0.1 90
  148.0546 1.1 999
  149.0448 0.1 90
  149.0611 0.2 181
  151.0285 0.2 181
  152.0138 0.1 90
  152.0427 0.1 90
  154.0602 0.1 90
  156.0425 0.5 454
  158.0407 0.1 90
  160.0529 0.4 363
  161.0427 0.1 90
  161.057 0.1 90
  162.034 0.1 90
  162.0589 0.3 272
  163.0356 0.2 181
  164.0236 0.1 90
  164.0484 0.1 90
  168.0665 0.3 272
  171.053 0.6 544
  172.0587 0.3 272
  173.0485 0.2 181
  175.0438 0.2 181
  176.0489 0.5 454
  177.0568 0.4 363
  179.0223 0.3 272
  182.06 0.1 90
  183.0529 0.4 363
  185.0606 0.6 544
  186.0678 0.3 272
  187.0773 0.1 90
  188.0508 0.1 90
  189.0452 0.1 90
  197.074 0.2 181
  198.0716 0.1 90
  199.0463 0.3 272
  201.0789 0.1 90
  202.0492 0.4 363
  203.0589 0.1 90
  204.0478 0.2 181
  204.0761 0.2 181
  205.0413 0.3 272
  207.0531 0.1 90
  209.0714 0.2 181
  210.0731 0.1 90
  212.0489 0.3 272
  212.086 0.2 181
  213.0502 0.9 817
  215.0605 0.1 90
  216.0723 0.2 181
  219.0551 0.5 454
  221.0685 0.2 181
  223.0479 0.1 90
  223.0672 0.2 181
  223.0888 0.1 90
  226.0669 0.1 90
  229.0787 0.2 181
  231.0553 0.3 272
  232.0374 0.1 90
  237.0658 0.1 90
  239.0628 0.7 635
  240.0815 0.6 544
  242.0483 0.1 90
  242.0575 0.2 181
  243.0586 0.2 181
  249.0819 0.4 363
  253.0792 0.3 272
  257.0723 0.2 181
  258.0893 0.1 90
  259.0508 1.1 999
  271.0546 0.1 90
  271.0869 0.6 544
  279.0733 0.2 181
  285.0666 0.4 363
  287.082 0.7 635
  297.0645 0.2 181
  299.0849 0.5 454
//