ACCESSION: MSBNK-BAFG-CSL2311095195
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-0920000000-71c15e023caca052e116
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.0206 52.7 86
  59.0182 17.3 28
  68.999 14.4 23
  77.0423 40.1 65
  78.0371 20.4 33
  89.0399 6.1 10
  90.0353 10.7 17
  95.0299 6.3 10
  99.0242 10.5 17
  101.0382 6.4 10
  102.0469 8.9 14
  104.0506 45 73
  106.03 68.2 111
  113.0388 12.6 20
  114.0344 21.6 35
  115.0547 53.2 87
  116.0621 27 44
  122.9998 53.4 87
  124.0063 9.5 15
  126.0369 54.6 89
  127.0431 114.9 188
  128.0619 51.5 84
  132.0444 28.4 46
  134.0247 309.5 508
  134.999 15.3 25
  136.007 15.5 25
  137.0157 16.4 26
  140.0495 9.4 15
  141.0559 14.2 23
  142.0653 28.5 46
  146.9999 11.9 19
  148.0067 22 36
  149.0159 81.8 134
  150.0112 326.4 535
  152.0022 44.3 72
  154.0405 25 41
  155.0604 23.2 38
  157.0287 13.3 21
  161.0044 28.6 46
  162.0114 271.7 446
  163.0221 23.8 39
  164.0251 33.3 54
  165.0332 9.5 15
  167.0258 45.7 75
  175.0217 52.9 86
  176.0213 37.9 62
  177.0332 20.8 34
  179.0257 26 42
  189.0215 33.4 54
  190.0047 13.7 22
  190.0471 30.5 50
  195.021 14.4 23
  203.0192 608.4 999
  204.0083 23.7 38
  207.0192 7.1 11
  217.0161 6.7 11
  218.0416 6.4 10
//