ACCESSION: MSBNK-Eawag-EQ00352907
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-05r0-7900000000-1370059eb3ce5bd71962
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.95
  51.0229 C4H3+ 1 51.0229 0.22
  52.0182 C3H2N+ 1 52.0182 1.2
  53.0386 C4H5+ 1 53.0386 0.32
  56.0131 C2H2NO+ 1 56.0131 0.19
  62.0152 C5H2+ 2 62.0151 0.85
  63.0229 C5H3+ 2 63.0229 0.31
  64.0182 C4H2N+ 1 64.0182 0.55
  65.0386 C5H5+ 2 65.0386 -0.01
  66.0463 C5H6+ 2 66.0464 -0.85
  68.9947 CF3+ 1 68.9947 0.35
  69.9924 C2NO2+ 1 69.9924 -0.01
  72.984 C3H2Cl+ 1 72.984 0.19
  74.015 C6H2+ 2 74.0151 -1.03
  75.0229 C6H3+ 2 75.0229 -0.28
  76.0183 C5H2N+ 1 76.0182 1.21
  76.0307 C6H4+ 2 76.0308 -0.63
  77.0022 C5HO+ 2 77.0022 -0.29
  77.0385 C6H5+ 2 77.0386 -0.7
  78.0338 C5H4N+ 1 78.0338 0.03
  83.0291 C5H4F+ 2 83.0292 -0.21
  87.0231 C7H3+ 2 87.0229 1.94
  88.0183 C6H2N+ 1 88.0182 1.28
  88.0308 C7H4+ 2 88.0308 0.03
  89.0386 C7H5+ 2 89.0386 0.16
  90.0339 C6H4N+ 1 90.0338 0.3
  90.0465 C7H6+ 2 90.0464 0.86
  91.0542 C7H7+ 2 91.0542 -0.37
  95.0492 C6H7O+ 3 95.0491 0.15
  96.0444 C5H6NO+ 2 96.0444 0.46
  96.9841 C5H2Cl+ 2 96.984 1.61
  98.0151 C8H2+ 2 98.0151 -0.3
  98.9996 C5H4Cl+ 3 98.9996 0.21
  99.0229 C8H3+ 2 99.0229 -0.01
  100.0182 C7H2N+ 1 100.0182 0.29
  100.0307 C8H4+ 2 100.0308 -0.5
  101.0386 C8H5+ 2 101.0386 0.46
  102.0464 C8H6+ 2 102.0464 0.06
  104.0496 C7H6N+ 1 104.0495 0.92
  105.0447 C6H5N2+ 1 105.0447 -0.17
  106.0288 C6H4NO+ 2 106.0287 0.51
  113.0386 C9H5+ 2 113.0386 0.43
  114.0339 C8H4N+ 1 114.0338 0.83
  114.0459 C4H5FN3+ 2 114.0462 -2.45
  115.0421 C8H5N+ 1 115.0417 3.86
  115.0542 C9H7+ 2 115.0542 0.12
  116.0622 C9H8+ 2 116.0621 1.09
  118.0287 C7H4NO+ 2 118.0287 -0.24
  118.0413 C8H6O+ 3 118.0413 0
  119.0492 C8H7O+ 3 119.0491 0.61
  122.9996 C7H4Cl+ 3 122.9996 0.16
  123.9947 C6H3ClN+ 3 123.9949 -1.14
  124.0076 C7H5Cl+ 3 124.0074 1.11
  125.0152 C7H6Cl+ 4 125.0153 -0.76
  126.034 C9H4N+ 2 126.0338 1.06
  126.0465 C10H6+ 2 126.0464 0.68
  127.0417 C9H5N+ 2 127.0417 0.29
  128.05 C9H6N+ 2 128.0495 3.95
  128.062 C10H8+ 2 128.0621 -0.36
  129.0447 C8H5N2+ 1 129.0447 -0.06
  132.057 C9H8O+ 3 132.057 -0.1
  134.0237 C7H4NO2+ 2 134.0237 0.14
  136.0075 C8H5Cl+ 3 136.0074 0.51
  140.0494 C10H6N+ 2 140.0495 -0.32
  141.0574 C10H7N+ 2 141.0573 0.78
  142.0651 C10H8N+ 2 142.0651 0.05
  144.0445 C9H6NO+ 3 144.0444 0.89
  145.0649 C10H9O+ 3 145.0648 0.47
  149.0152 C9H6Cl+ 4 149.0153 -0.2
  150.0104 C8H5ClN+ 4 150.0105 -0.66
  152.0025 C8H5ClO+ 4 152.0023 1.23
  154.0401 C9H4N3+ 3 154.04 0.82
  161.0026 C9H4ClN+ 6 161.0027 -0.51
  162.0103 C9H5ClN+ 5 162.0105 -1.05
  163.006 C8H4ClN2+ 3 163.0058 1.61
  168.0211 C8H7ClNO+ 5 168.0211 0.22
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  50.0151 408767.1 146
  51.0229 793923 285
  52.0182 83965.6 30
  53.0386 167330.4 60
  56.0131 1422829.1 511
  62.0152 111631.8 40
  63.0229 476980.2 171
  64.0182 65012.5 23
  65.0386 121414.3 43
  66.0463 67218.3 24
  68.9947 1764933.8 634
  69.9924 72629.7 26
  72.984 279819.7 100
  74.015 190225.4 68
  75.0229 804703.1 289
  76.0183 52854.5 19
  76.0307 60867.6 21
  77.0022 213849.8 76
  77.0385 172889.8 62
  78.0338 2491874.2 895
  83.0291 84088.2 30
  87.0231 136335.8 49
  88.0183 131411.4 47
  88.0308 143810.9 51
  89.0386 972011.1 349
  90.0339 126630.5 45
  90.0465 165090.3 59
  91.0542 88680.4 31
  95.0492 560565.6 201
  96.0444 435409.5 156
  96.9841 151530.8 54
  98.0151 116144.3 41
  98.9996 182050.2 65
  99.0229 768678.6 276
  100.0182 498867.8 179
  100.0307 133591.3 48
  101.0386 122920 44
  102.0464 433924.9 156
  104.0496 78298.5 28
  105.0447 172881 62
  106.0288 2778701.5 999
  113.0386 735396.8 264
  114.0339 778536.4 279
  114.0459 146077.1 52
  115.0421 284761 102
  115.0542 1261229.9 453
  116.0622 76992.7 27
  118.0287 40723.5 14
  118.0413 82918 29
  119.0492 126522.4 45
  122.9996 1590972.2 571
  123.9947 112370.1 40
  124.0076 265031.5 95
  125.0152 38684.2 13
  126.034 289993 104
  126.0465 189922.1 68
  127.0417 1138964.4 409
  128.05 137789.8 49
  128.062 291022.7 104
  129.0447 218801.8 78
  132.057 166993.6 60
  134.0237 774751.9 278
  136.0075 653038.4 234
  140.0494 137609 49
  141.0574 89951.3 32
  142.0651 48064.8 17
  144.0445 91423.4 32
  145.0649 75741.5 27
  149.0152 522578 187
  150.0104 309725.2 111
  152.0025 202048.5 72
  154.0401 215177.7 77
  161.0026 86149.3 30
  162.0103 101809.1 36
  163.006 51910.7 18
  168.0211 147221.1 52
//
