ACCESSION: MSBNK-BAFG-CSL2311095197
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0gbd-0390000000-57bbbab25bafae22b88a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  45.0428 16.9 24
  56.0204 57.9 84
  75.048 18 26
  81.0172 8 11
  132.0448 24.7 36
  150.0113 519 756
  155.0609 12.2 17
  160.0511 9.1 13
  162.0109 36 52
  163.0312 11.6 16
  164.0265 12.2 17
  177.0192 12 17
  178.0064 138 201
  179.0259 15.8 23
  189.0222 90.2 131
  190.0067 452.7 660
  192.0206 8.4 12
  195.021 30.7 44
  203.0198 359.2 523
  204.0092 11.7 17
  206.0369 21.2 30
  207.0246 77.3 112
  214.0742 56.7 82
  215.0428 21.3 31
  216.0264 9.5 13
  217.0171 336.4 490
  218.0425 685.2 999
  219.0322 88.9 129
  221.0472 20.2 29
  222.0324 12 17
  223.0166 365.9 533
  230.9969 39 56
  235.0278 31.6 46
  249.0431 684.7 998
  262.0324 14.8 21
  263.0231 177 258
  265.0382 60.3 87
  267.0541 26.1 38
  281.0697 7.2 10
  291.0598 16.2 23
  293.0335 336.7 490
  325.06 20 29
  422.0512 23.3 33
  452.063 35.7 52
  454.0779 22.9 33
  484.0913 38.4 55
  496.0539 92.1 134
  498.0684 15.2 22
  528.0811 72.7 105
//