ACCESSION: MSBNK-BAFG-CSL2311095207
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ue9-1910000000-3a70832aaa63a615a7de
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  51.0289 5.4 15
  56.0196 44.8 127
  59.0182 13 37
  68.9992 31.5 89
  74.019 4.7 13
  75.0264 10.9 31
  77.0426 46.3 131
  78.0377 44.5 126
  83.0315 3.9 11
  88.0324 4.3 12
  89.0405 12.3 35
  90.0347 11.8 33
  95.0305 7.6 21
  98.0159 3.9 11
  99.0237 26.3 74
  100.0193 12.2 34
  101.0396 13.5 38
  102.047 14 39
  104.05 20.7 58
  106.0301 148.3 422
  109.0373 5.1 14
  113.0386 22.2 63
  114.0367 54.6 155
  115.0544 79.7 227
  116.0617 20.8 59
  123.0005 92.4 263
  124.0071 21.5 61
  126.0364 71 202
  127.0434 118 336
  128.0616 50.6 144
  129.0546 4.6 13
  132.0447 7.4 21
  134.0247 350.5 999
  134.9994 19.6 55
  136.0074 35.9 102
  137.0147 8.2 23
  140.049 9.2 26
  141.0542 13.5 38
  142.0651 19.3 55
  146.9998 14.6 41
  147.0284 10 28
  148.0069 27.9 79
  149.0153 81.6 232
  150.0115 193.8 552
  151.0187 3.7 10
  152.0024 44.1 125
  153.0482 4.1 11
  154.0403 23.2 66
  155.06 15.5 44
  157.0282 12.3 35
  161.0029 24 68
  162.0115 117 333
  163.0095 15.8 45
  164.0023 16.5 47
  164.026 12.4 35
  165.0328 3.8 10
  167.0256 16 45
  175.0232 36 102
  176.0221 24.2 68
  177.0335 6.4 18
  179.0251 6.4 18
  189.0217 9.2 26
  190.047 9.8 27
  203.0196 216.1 615
  204.008 7.6 21
//