ACCESSION: MSBNK-BAFG-CSL2311095202
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0udi-0940000000-c8444cfc1473f19d67a7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0206 60.2 79
  59.0182 20.2 26
  77.0415 15 19
  81.0167 8.4 11
  90.0351 8.1 10
  104.0501 56.7 75
  106.029 15.7 20
  115.0544 20.5 27
  116.0621 12.6 16
  122.9997 18.2 24
  126.0391 18.7 24
  127.0425 54.9 72
  128.0618 35 46
  132.0448 70.3 93
  134.0243 103.1 136
  137.0153 14.7 19
  141.0567 9.3 12
  142.0646 19.5 25
  148.0072 12.6 16
  149.0157 52.4 69
  150.0111 495.6 657
  152.0022 16.1 21
  154.0419 8.5 11
  155.0601 34.9 46
  160.0507 8.2 10
  161.0145 27.6 36
  162.0111 408 541
  163.0289 35.5 47
  164.0249 37.4 49
  165.0334 12.5 16
  167.0257 65.9 87
  175.0029 30.4 40
  175.0215 14.5 19
  176.0219 27.4 36
  177.033 44.2 58
  179.0258 59 78
  189.0212 102.7 136
  190.0061 165.1 219
  190.0402 28.4 37
  195.0208 69.9 92
  203.0188 753.1 999
  204.0084 46.6 61
  207.0208 35.8 47
  215.0413 10.6 14
  217.0159 57.8 76
  218.0419 71.8 95
  219.0318 52.4 69
  223.0152 8 10
  230.9949 9.2 12
//