ACCESSION: MSBNK-BAFG-CSL2311095199
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0udi-0930000000-1efc5bb11aad14ac3568
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  56.0206 59 84
  59.019 15.4 22
  77.0421 27.3 39
  78.0376 10.9 15
  81.0168 7.3 10
  90.0359 12.3 17
  104.0508 54.8 78
  106.0302 33.7 48
  113.0389 10 14
  114.0358 14.8 21
  115.0549 35.2 50
  116.0624 19.9 28
  123.0004 36.7 52
  126.0376 35.1 50
  127.0438 88 125
  128.0624 43.4 62
  132.0454 46.7 66
  134.0251 227.2 325
  135 7.9 11
  136.008 8.1 11
  137.016 18.4 26
  140.0502 7.3 10
  141.0575 14 20
  142.0656 29.2 41
  146.999 8.2 11
  148.0076 19.9 28
  149.0159 73.9 105
  150.0115 416.7 596
  152.0031 31.1 44
  154.0422 16.2 23
  155.0608 28.5 40
  157.0282 12 17
  161.0084 28.8 41
  162.0122 414.2 592
  163.0258 27.6 39
  164.025 39.5 56
  165.0338 11.9 17
  167.0266 63.6 91
  175.0165 58.1 83
  176.021 36.5 52
  177.0338 38.8 55
  179.026 46.4 66
  189.0216 71.9 102
  190.0066 70.3 100
  190.0449 38.5 55
  195.0217 35.2 50
  203.0196 698.1 999
  204.0088 48.6 69
  207.0221 17.1 24
  215.0437 7.2 10
  217.0162 19.9 28
  218.0418 24.4 34
  219.0319 19.8 28
//