ACCESSION: MSBNK-BAFG-CSL2311095204
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-057i-2900000000-e4aeade6b4d5024f3089
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  45.0422 2.2 12
  51.03 13.3 75
  56.0203 34.1 193
  59.0182 10 56
  68.9994 48.2 274
  69.9959 2.4 13
  72.9885 6.6 37
  73.0092 2 11
  74.0191 9.8 55
  75.0269 24.4 138
  77.0423 44.6 253
  78.0381 82.6 469
  83.0325 3.1 17
  87.0247 6.7 38
  88.032 10.1 57
  89.0405 31.1 176
  90.0352 8.7 49
  93.0584 1.8 10
  95.0301 6.4 36
  96.9847 5.2 29
  97.034 2.8 15
  98.016 8.2 46
  99.0236 43.1 245
  100.0214 21.7 123
  101.0397 24.5 139
  102.0468 23.4 133
  103.0546 3.8 21
  104.0504 9.1 51
  106.0304 175.7 999
  109.0313 2.8 15
  110.9999 3.5 19
  113.0389 33.9 192
  114.04 65.3 371
  115.0544 93.6 532
  116.0618 15 85
  120.0185 1.9 10
  123.0006 104.4 593
  124.0071 28.2 160
  125.0152 4.1 23
  126.0358 58.9 334
  127.0433 100.4 570
  128.0619 43.4 246
  129.0334 2.4 13
  129.0548 2.6 14
  130.0655 2.6 14
  132.0457 2.2 12
  134.0248 168.6 958
  134.9999 16.7 94
  136.008 53.1 301
  137.0137 6.3 35
  139.0354 2.1 11
  140.0495 14.3 81
  141.0544 12.2 69
  142.0644 8.4 47
  146.9999 13.8 78
  147.0292 6.4 36
  148.0041 22.6 128
  149.0154 71 403
  150.0114 107.2 609
  151.0188 3.1 17
  152.0024 28.5 162
  153.0445 2.8 15
  154.0403 17 96
  155.0608 7 39
  157.0287 7.4 42
  161.0026 12.7 72
  162.0114 40.3 229
  163.0061 7.7 43
  164.0026 5.9 33
  164.0267 5.7 32
  167.0259 4.4 25
  175.0067 2.7 15
  175.0239 12.4 70
  176.0239 12 68
  189.0231 2.1 11
  190.0487 1.9 10
  203.0195 44.3 251
//