ACCESSION: MSBNK-Eawag-EQ00352909
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0wvi-9100000000-8a08c7017bf67825438c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.87
  51.023 C4H3+ 1 51.0229 0.74
  52.0182 C3H2N+ 1 52.0182 0.46
  52.0307 C4H4+ 1 52.0308 -1.64
  53.0021 C3HO+ 1 53.0022 -2.33
  53.0386 C4H5+ 1 53.0386 0.03
  56.0131 C2H2NO+ 1 56.0131 0.67
  61.0073 C5H+ 2 61.0073 0.42
  62.0151 C5H2+ 2 62.0151 0.24
  63.0229 C5H3+ 2 63.0229 0.19
  64.0183 C4H2N+ 1 64.0182 1.39
  64.0307 C5H4+ 2 64.0308 -0.2
  65.0023 C4HO+ 1 65.0022 1.17
  65.0386 C5H5+ 2 65.0386 -0.25
  66.0465 C5H6+ 1 66.0464 2.04
  68.9947 CF3+ 1 68.9947 0.46
  69.9923 C2NO2+ 1 69.9924 -0.12
  72.984 C3H2Cl+ 1 72.984 0.3
  74.0151 C6H2+ 2 74.0151 0.21
  75.0229 C6H3+ 2 75.0229 0.03
  76.0182 C5H2N+ 1 76.0182 0.21
  76.0308 C6H4+ 2 76.0308 0.28
  77.0021 C5HO+ 2 77.0022 -1.09
  78.0338 C5H4N+ 1 78.0338 0.22
  78.0464 C6H6+ 2 78.0464 -0.5
  86.0151 C7H2+ 2 86.0151 0.34
  87.0101 C6HN+ 1 87.0104 -2.41
  87.023 C7H3+ 2 87.0229 0.71
  88.0183 C6H2N+ 1 88.0182 1.02
  88.0307 C7H4+ 2 88.0308 -0.4
  89.0386 C7H5+ 2 89.0386 0.16
  95.0491 C6H7O+ 2 95.0491 0.07
  96.0442 C5H6NO+ 1 96.0444 -1.53
  96.9841 C5H2Cl+ 2 96.984 1.77
  98.0151 C8H2+ 2 98.0151 0.48
  99.0103 C7HN+ 1 99.0104 -0.06
  99.023 C8H3+ 2 99.0229 0.29
  100.0182 C7H2N+ 1 100.0182 0.6
  100.0308 C8H4+ 2 100.0308 0.49
  101.0385 C8H5+ 2 101.0386 -0.67
  102.0465 C8H6+ 2 102.0464 0.81
  106.0285 C6H4NO+ 1 106.0287 -2.15
  113.0386 C9H5+ 2 113.0386 -0.04
  114.034 C8H4N+ 1 114.0338 1.44
  115.0416 C8H5N+ 1 115.0417 -0.45
  115.0543 C9H7+ 2 115.0542 0.39
  118.0414 C8H6O+ 3 118.0413 0.9
  122.9996 C7H4Cl+ 3 122.9996 0.03
  126.0465 C10H6+ 2 126.0464 0.8
  127.0416 C9H5N+ 2 127.0417 -0.37
  129.0449 C8H5N2+ 1 129.0447 1.71
  132.0569 C9H8O+ 3 132.057 -0.56
  136.0075 C8H5Cl+ 3 136.0074 0.18
  140.0495 C10H6N+ 2 140.0495 0.33
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0151 1235252.5 720
  51.023 1706227.9 994
  52.0182 250872.8 146
  52.0307 67872.6 39
  53.0021 72549.2 42
  53.0386 76722.3 44
  56.0131 277702.4 161
  61.0073 339180.4 197
  62.0151 735568.7 428
  63.0229 1636457.1 953
  64.0183 156223.4 91
  64.0307 23354.9 13
  65.0023 109965.5 64
  65.0386 216545.9 126
  66.0465 50557.8 29
  68.9947 1713658.6 999
  69.9923 51759.7 30
  72.984 758421.9 442
  74.0151 1344353.2 783
  75.0229 1632407.6 951
  76.0182 112172.8 65
  76.0308 182383.3 106
  77.0021 64906.1 37
  78.0338 664138.9 387
  78.0464 89953.8 52
  86.0151 270455.2 157
  87.0101 34908.2 20
  87.023 452965 264
  88.0183 236084.9 137
  88.0307 306155.1 178
  89.0386 962038.9 560
  95.0491 204731.9 119
  96.0442 34954.2 20
  96.9841 181767.2 105
  98.0151 929889.1 542
  99.0103 261465.5 152
  99.023 362717.6 211
  100.0182 369524.1 215
  100.0308 116942.8 68
  101.0385 68298.3 39
  102.0465 178056.9 103
  106.0285 65571.1 38
  113.0386 451589.7 263
  114.034 246438.4 143
  115.0416 57978.3 33
  115.0543 331114.8 193
  118.0414 32169.5 18
  122.9996 180267 105
  126.0465 76992.7 44
  127.0416 110507.7 64
  129.0449 99212.5 57
  132.0569 69182.6 40
  136.0075 55297.9 32
  140.0495 54496.3 31
//
