ACCESSION: MSBNK-BAFG-CSL2311095201
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.09
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$NAME: Indoxacarb
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₂₂H₁₇ClF₃N₃O₇
CH$EXACT_MASS: 527.0707
CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)Cl
CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1
CH$LINK: CAS 173584-44-6
CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 15.019 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 528.078
MS$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$SPLASH: splash10-004m-0290230000-90366da753286803614b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  45.0422 14.3 12
  56.0199 15.8 13
  75.0476 12.9 11
  150.0113 296.8 256
  178.0062 185.2 159
  189.0214 21.7 18
  190.0063 170.8 147
  203.0195 42.4 36
  206.0367 16.8 14
  207.0288 17.8 15
  214.0738 22.8 19
  217.017 114.5 98
  218.0422 403.5 348
  219.0287 37.6 32
  223.0163 184.9 159
  235.0266 20.7 17
  249.0425 773.1 667
  262.033 28.2 24
  263.0214 73.5 63
  265.0377 87.8 75
  267.053 87.2 75
  281.0685 22.5 19
  291.0594 50.2 43
  293.0317 872 752
  325.059 77.4 66
  452.0626 91.2 78
  484.0889 166 143
  496.0521 520 448
  498.0661 25.8 22
  528.0773 1157.5 999
//