ACCESSION: MSBNK-Eawag-EQ00352908
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3529
CH$NAME: Indoxacarb
CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H17ClF3N3O7
CH$EXACT_MASS: 527.0707122
CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1
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 144171-61-9
CH$LINK: CHEBI 38630
CH$LINK: KEGG D06316
CH$LINK: PUBCHEM CID:107720
CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N
CH$LINK: CHEMSPIDER 96889
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-555
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.982 min
MS$FOCUSED_ION: BASE_PEAK 528.0783
MS$FOCUSED_ION: PRECURSOR_M/Z 528.078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 66716548.9
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0fvi-9300000000-d3c1ece080ec6f20799e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.64
  51.023 C4H3+ 1 51.0229 0.52
  52.0182 C3H2N+ 1 52.0182 -0.12
  52.0307 C4H4+ 1 52.0308 -1.93
  53.0385 C4H5+ 1 53.0386 -0.69
  56.0131 C2H2NO+ 1 56.0131 -0.08
  57.0135 C3H2F+ 1 57.0135 -0.14
  61.0074 C5H+ 1 61.0073 2.29
  62.0152 C5H2+ 2 62.0151 0.79
  63.0229 C5H3+ 2 63.0229 0.07
  64.0182 C4H2N+ 1 64.0182 -0.04
  65.0386 C5H5+ 2 65.0386 -0.25
  66.0464 C5H6+ 2 66.0464 0.3
  68.9947 CF3+ 1 68.9947 0.24
  72.9839 C3H2Cl+ 1 72.984 -0.12
  74.0151 C6H2+ 2 74.0151 -0.2
  75.0229 C6H3+ 2 75.0229 -0.48
  76.018 C5H2N+ 1 76.0182 -1.7
  76.0308 C6H4+ 2 76.0308 0.98
  77.0024 C5HO+ 2 77.0022 2.48
  77.0385 C6H5+ 2 77.0386 -0.4
  78.0338 C5H4N+ 1 78.0338 0.13
  78.0464 C6H6+ 2 78.0464 -0.5
  86.0151 C7H2+ 2 86.0151 -0.55
  87.0229 C7H3+ 2 87.0229 0.01
  88.0183 C6H2N+ 1 88.0182 1.71
  88.0307 C7H4+ 2 88.0308 -0.75
  89.0386 C7H5+ 2 89.0386 0.07
  90.0342 C6H4N+ 1 90.0338 3.61
  90.0463 C7H6+ 2 90.0464 -1
  91.0542 C7H7+ 2 91.0542 -0.03
  95.0491 C6H7O+ 2 95.0491 -0.5
  96.0443 C5H6NO+ 1 96.0444 -0.73
  96.984 C5H2Cl+ 2 96.984 0.59
  98.0152 C8H2+ 2 98.0151 0.87
  98.9997 C5H4Cl+ 3 98.9996 0.52
  99.0229 C8H3+ 2 99.0229 0.06
  100.0182 C7H2N+ 1 100.0182 -0.09
  100.0307 C8H4+ 2 100.0308 -0.27
  101.0388 C8H5+ 2 101.0386 1.82
  102.0464 C8H6+ 2 102.0464 -0.17
  105.0448 C6H5N2+ 1 105.0447 0.99
  106.0288 C6H4NO+ 2 106.0287 0.58
  113.0386 C9H5+ 2 113.0386 0.09
  114.0339 C8H4N+ 1 114.0338 0.7
  114.0462 C4H5FN3+ 2 114.0462 -0.18
  115.0422 C8H5N+ 1 115.0417 4.72
  115.0542 C9H7+ 2 115.0542 0.05
  118.0289 C7H4NO+ 2 118.0287 1.18
  119.0491 C8H7O+ 3 119.0491 -0.09
  122.9996 C7H4Cl+ 3 122.9996 -0.09
  126.0338 C9H4N+ 2 126.0338 -0.51
  126.0464 C10H6+ 2 126.0464 -0.35
  127.0417 C9H5N+ 2 127.0417 0.47
  129.0449 C8H5N2+ 1 129.0447 1
  132.0569 C9H8O+ 3 132.057 -0.33
  136.0075 C8H5Cl+ 3 136.0074 0.29
  140.0495 C10H6N+ 2 140.0495 0.33
  150.0104 C8H5ClN+ 5 150.0105 -0.46
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0151 745788.3 425
  51.023 1447335.9 825
  52.0182 104730.8 59
  52.0307 56170.4 32
  53.0385 108173.7 61
  56.0131 608090.1 346
  57.0135 38187.8 21
  61.0074 103416.2 59
  62.0152 285853.4 163
  63.0229 996931.1 568
  64.0182 99910.3 57
  65.0386 170286.9 97
  66.0464 58892.8 33
  68.9947 1750911.6 999
  72.9839 558154.1 318
  74.0151 680968.8 388
  75.0229 1278125 729
  76.018 88154.9 50
  76.0308 175850.2 100
  77.0024 91554.1 52
  77.0385 139881.4 79
  78.0338 1646637.5 939
  78.0464 152470.5 86
  86.0151 81733.8 46
  87.0229 269884.3 153
  88.0183 251425.8 143
  88.0307 343944.2 196
  89.0386 1207578.1 688
  90.0342 44084.5 25
  90.0463 181123.2 103
  91.0542 64358.1 36
  95.0491 314386.6 179
  96.0443 148169.9 84
  96.984 230773.9 131
  98.0152 383036.8 218
  98.9997 157545.6 89
  99.0229 705148.4 402
  100.0182 498482 284
  100.0307 207378.7 118
  101.0388 130440.9 74
  102.0464 370173.9 211
  105.0448 70236 40
  106.0288 515511.3 294
  113.0386 580904.6 331
  114.0339 453343.1 258
  114.0462 136077.3 77
  115.0422 123621.3 70
  115.0542 711600.9 406
  118.0289 30645.3 17
  119.0491 142356.5 81
  122.9996 647263.4 369
  126.0338 47183.2 26
  126.0464 88328.6 50
  127.0417 414333.8 236
  129.0449 177125.3 101
  132.0569 157926.1 90
  136.0075 274272.2 156
  140.0495 100848.9 57
  150.0104 60941.9 34
//
