ACCESSION: MSBNK-BAFG-CSL2311095196
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0kcr-1900000000-019842e91a25d7ae543c
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  51.0299 9.2 35
  56.0201 41.4 157
  59.0179 13.1 49
  68.9991 43.1 164
  69.9947 3.4 12
  72.9866 4.1 15
  74.0185 5.9 22
  75.0257 16.4 62
  77.042 45.4 172
  78.0375 62.9 239
  83.0308 3.9 14
  87.0247 3.5 13
  88.0201 2.9 11
  88.0326 4.7 17
  89.0404 23 87
  90.0352 10.4 39
  93.0569 3 11
  95.0298 7.8 29
  96.9847 3.2 12
  98.016 6 22
  99.0236 36.9 140
  100.0204 19.4 73
  101.0392 21.4 81
  102.0462 17.2 65
  104.0497 15.3 58
  106.03 179.9 685
  109.032 3.9 14
  110.9992 3.9 14
  113.0387 27.6 105
  114.0369 57.4 218
  115.0543 94.1 358
  116.0613 20.6 78
  123.0001 99.5 378
  124.0067 30.3 115
  125.0173 3.6 13
  126.0359 73.4 279
  127.043 115.9 441
  128.0614 51.7 196
  129.0377 4.5 17
  129.0562 4.2 15
  132.0446 3.2 12
  134.0244 262.3 999
  134.999 20.2 76
  136.0075 50.4 191
  137.0162 7.2 27
  140.0487 14.4 54
  141.0538 12.7 48
  142.0646 14.9 56
  147.0001 17.2 65
  147.0282 9.3 35
  148.0057 23.1 87
  149.0153 73.7 280
  150.0109 148.2 564
  151.0187 3.7 14
  152.0025 37 140
  153.0457 3.2 12
  154.0401 19.5 74
  155.0607 10.6 40
  157.0271 10.2 38
  161.0032 17.8 67
  162.0113 70.7 269
  163.0041 7.7 29
  164.0023 13 49
  164.0251 6.9 26
  167.0251 8.7 33
  175.0068 4.6 17
  175.0237 21.9 83
  176.0235 18.8 71
  177.0335 3.8 14
  179.0245 2.8 10
  189.0208 5.1 19
  190.0476 4.8 18
  203.019 102.3 389
  204.0094 3.5 13
//