ACCESSION: MSBNK-BAFG-CSL2311095205
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0uxr-0890000000-c5ebcb0f03d19b8ea312
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  45.0413 9.1 21
  56.02 49.9 119
  59.0189 10.9 26
  75.0469 10.7 25
  77.0419 4.4 10
  81.0173 10.7 25
  104.0505 22.4 53
  115.0544 5 11
  123.0007 5.8 13
  127.044 13.7 32
  128.062 10.2 24
  132.0452 51.6 123
  134.0248 17.8 42
  137.0162 11.1 26
  142.0664 5.4 12
  149.0163 16.1 38
  150.0113 418.8 999
  155.061 22.2 52
  160.0512 14.2 33
  161.0149 11.7 27
  162.0117 96.2 229
  163.0311 22.1 52
  164.0266 19.6 46
  165.0336 6.6 15
  167.0264 26.4 62
  175.0001 16.1 38
  176.0245 12.7 30
  177.0314 19.9 47
  178.0063 31.3 74
  178.0393 6 14
  179.0267 35.3 84
  189.0223 88 209
  190.0069 270.5 645
  190.0459 10.4 24
  192.0214 10.2 24
  195.0218 64.8 154
  203.0198 326.2 778
  204.0091 28.8 68
  206.0371 7.8 18
  207.0229 68.1 162
  214.0747 23.9 57
  215.0426 14.9 35
  216.0268 6 14
  217.0175 159.1 379
  218.0427 309.9 739
  219.0325 97.4 232
  221.047 9.6 22
  222.0323 4.5 10
  223.0161 100.9 240
  230.9963 28.7 68
  235.0266 10 23
  249.0432 124.3 296
  262.0327 5 11
  263.0226 52.4 124
  265.0371 18.2 43
  267.0532 9.1 21
  291.0595 5.5 13
  293.0334 52.2 124
  325.0578 5.9 14
  390.0246 7.4 17
  422.051 9 21
  452.0619 10.1 24
  454.0782 7.7 18
  484.0889 14.1 33
  496.0537 26.5 63
  498.0701 5.8 13
  528.079 33 78
//