ACCESSION: MSBNK-BAFG-CSL2311095203
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-05xr-4900000000-7b4e5256f19292a3d0ab
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  45.041 2.1 16
  51.0308 26.6 204
  56.0204 29.9 229
  59.0194 9.8 75
  65.0432 3.8 29
  66.0496 2.5 19
  68.9997 63.8 490
  69.9947 3.2 24
  72.9878 13 99
  73.0074 3.3 25
  74.019 20.7 159
  75.0269 41.8 321
  76.0208 1.5 11
  76.0331 4.3 33
  77.0421 42.5 326
  78.0383 100.1 769
  83.0313 3.7 28
  86.0169 2.7 20
  87.0251 9.7 74
  88.0322 21.8 167
  89.0411 50.6 389
  90.0359 6.5 49
  93.0585 2.1 16
  95.0298 5.3 40
  96.9849 9 69
  97.0333 1.4 10
  98.0166 16.1 123
  99.0239 65.8 506
  100.0228 46.3 356
  101.0396 35.3 271
  102.0471 26.8 206
  103.0543 3.3 25
  104.05 4.6 35
  106.0303 129.9 999
  108.9838 2.9 22
  109.0321 1.7 13
  109.9928 1.4 10
  110.9992 3.8 29
  113.039 47.9 368
  114.0407 84.6 650
  115.0544 96.5 742
  116.0553 11.2 86
  120.0182 1.4 10
  123.0005 93.9 722
  124.0064 24 184
  125.0221 3.3 25
  126.0368 45.5 349
  127.0435 80 615
  128.0613 31.3 240
  129.0436 6.1 46
  130.0657 2.3 17
  134.0244 62.7 482
  135.0001 16.2 124
  136.008 49.5 380
  137.0165 2.3 17
  140.049 10.5 80
  141.0558 6.5 49
  142.0651 4.6 35
  146.9997 11.2 86
  147.0293 3 23
  148.0016 17.3 133
  149.0158 44.5 342
  150.0108 70.1 539
  151.0195 1.4 10
  152.0023 13.7 105
  154.0404 9.8 75
  155.0594 2.3 17
  157.0286 3.5 26
  161.0023 10 76
  162.0109 15.2 116
  162.9985 4.8 36
  164.001 3.4 26
  164.0255 3.4 26
  175.0235 4.5 34
  176.024 4.2 32
  203.0181 6.1 46
//