ACCESSION: MSBNK-BAFG-CSL2311095198
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-05xr-5900000000-65aadc705d6ee6ab2edb
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  45.0425 1.9 19
  51.0306 32.2 328
  56.0197 29.7 303
  59.0185 9.5 97
  65.043 3 30
  66.0501 1.3 13
  68.9998 62.4 637
  69.996 2.3 23
  72.9882 16.4 167
  73.0097 4.1 41
  74.0194 25.4 259
  75.0271 48.1 491
  76.0342 7.1 72
  77.0427 36.1 368
  78.0384 97.8 999
  83.0316 2 20
  86.0171 4.6 46
  87.025 13.6 138
  88.0323 25.3 258
  89.0411 56 572
  90.036 4.6 46
  90.0485 1.7 17
  93.0583 1 10
  95.03 3.3 33
  96.9848 9.7 99
  97.0327 1.8 18
  98.0165 20 204
  99.0239 61.3 626
  100.0232 49.5 505
  101.0399 37.7 385
  102.0473 26.4 269
  103.0545 3.2 32
  104.0493 2.6 26
  106.0303 94.6 966
  108.9842 1.9 19
  109.0333 1.9 19
  109.9914 1.8 18
  110.9989 2.5 25
  113.0397 46.1 470
  114.0405 78.3 799
  115.0545 83.8 855
  116.0526 9.1 92
  123.0009 86.1 879
  124.0066 23.2 236
  125.02 4.2 42
  126.0375 31.5 321
  127.0436 61.7 630
  128.0622 23 234
  129.0445 3 30
  130.0639 2.3 23
  134.0239 29.7 303
  134.9993 7.8 79
  136.0081 41.5 423
  137.0144 1.3 13
  139.0432 1.1 11
  140.0495 13.2 134
  141.0564 8 81
  142.0426 1 10
  142.064 2.4 24
  146.9993 6 61
  147.0272 1.8 18
  148.0014 10.1 103
  149.0156 33.4 341
  150.0108 34.6 353
  152.0028 7.2 73
  154.0399 6 61
  155.0611 2.2 22
  157.0298 1.4 14
  161.0035 5.6 57
  162.011 6.4 65
  162.0255 1.1 11
  163.0029 3.8 38
  164.0016 1.8 18
  164.027 1.4 14
  175.0239 1 10
  176.0246 1.4 14
  203.0183 1.5 15
//