ACCESSION: MSBNK-BAFG-CSL2311095206
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0uxr-0970000000-5b773f233eb624308aba
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.0205 69 97
  59.0189 18.4 26
  75.0474 10 14
  77.0421 7.9 11
  81.0174 14.5 20
  104.0509 47.3 67
  115.0546 7.6 10
  123.0004 9.8 13
  126.0391 8.4 11
  127.0448 24.2 34
  128.0627 20.6 29
  132.0454 92.4 131
  134.0247 36.2 51
  137.0162 15.7 22
  141.0586 7.2 10
  142.0649 13.2 18
  149.0162 34.5 48
  150.0118 501.1 711
  155.0612 34.1 48
  160.0514 19.3 27
  161.0161 21.9 31
  162.0117 268.5 381
  163.0314 34.4 48
  164.0269 38.8 55
  165.0342 12.3 17
  167.0267 54.8 77
  174.9995 27.9 39
  176.0255 26.4 37
  177.0333 47.5 67
  179.0266 59.8 84
  189.0222 126.8 180
  190.0075 323.8 459
  192.021 12.6 17
  195.0221 117.2 166
  203.0199 703.4 999
  204.0096 49.5 70
  207.0229 81.4 115
  214.0749 7.7 10
  215.0434 17.7 25
  216.027 8 11
  217.0177 147.9 210
  218.0434 291.1 413
  219.0336 215 305
  223.0167 48 68
  230.9967 25.8 36
  249.0436 26.1 37
  263.0227 16.7 23
  390.025 8.3 11
//