ACCESSION: MSBNK-Eawag-EQ00352905
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0zgi-2910000000-a2c2f9d8137e2ba9bb26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.84
  53.0385 C4H5+ 1 53.0386 -1.69
  56.0131 C2H2NO+ 1 56.0131 0.13
  63.0229 C5H3+ 2 63.0229 0.25
  68.9947 CF3+ 1 68.9947 -0.09
  69.9924 C2NO2+ 1 69.9924 0.42
  75.0229 C6H3+ 2 75.0229 -0.79
  75.0441 C3H7O2+ 1 75.0441 1.2
  77.0385 C6H5+ 2 77.0386 -0.8
  78.0338 C5H4N+ 1 78.0338 -0.26
  83.0291 C5H4F+ 2 83.0292 -1.13
  89.0386 C7H5+ 2 89.0386 0.07
  90.0339 C6H4N+ 1 90.0338 1.23
  93.0574 C6H7N+ 1 93.0573 0.73
  95.0491 C6H7O+ 2 95.0491 -0.01
  96.0444 C5H6NO+ 2 96.0444 0.46
  102.0464 C8H6+ 2 102.0464 0.21
  103.0543 C8H7+ 2 103.0542 0.26
  104.0495 C7H6N+ 1 104.0495 -0.03
  105.0448 C6H5N2+ 1 105.0447 0.56
  106.0288 C6H4NO+ 2 106.0287 0.44
  113.0386 C9H5+ 2 113.0386 0.16
  114.034 C8H4N+ 1 114.0338 1.5
  115.0418 C8H5N+ 1 115.0417 1.27
  115.0542 C9H7+ 2 115.0542 0.05
  116.0495 C8H6N+ 1 116.0495 -0.07
  116.0621 C9H8+ 2 116.0621 0.17
  122.9996 C7H4Cl+ 3 122.9996 -0.03
  124.0076 C7H5Cl+ 3 124.0074 1.05
  125.0154 C7H6Cl+ 3 125.0153 1.56
  126.0338 C9H4N+ 2 126.0338 -0.45
  126.0465 C10H6+ 2 126.0464 0.74
  127.0417 C9H5N+ 2 127.0417 0.17
  128.0621 C10H8+ 2 128.0621 0.47
  132.0445 C8H6NO+ 2 132.0444 0.73
  134.0236 C7H4NO2+ 2 134.0237 -0.09
  136.0074 C8H5Cl+ 3 136.0074 0.06
  137.0154 C8H6Cl+ 3 137.0153 1.42
  140.0496 C10H6N+ 2 140.0495 1.2
  141.0574 C10H7N+ 2 141.0573 0.46
  142.0651 C10H8N+ 2 142.0651 -0.27
  144.0445 C9H6NO+ 3 144.0444 1.11
  146.9998 C9H4Cl+ 4 146.9996 1.52
  148.0076 C4H4ClFN3+ 3 148.0072 2.47
  149.0152 C9H6Cl+ 4 149.0153 -0.51
  150.0106 C8H5ClN+ 5 150.0105 0.35
  152.0023 C8H5ClO+ 4 152.0023 -0.27
  154.04 C9H4N3+ 3 154.04 0.42
  155.0603 C10H7N2+ 2 155.0604 -0.17
  157.0283 C5H4FN3O2+ 3 157.0282 0.44
  161.0026 C9H4ClN+ 6 161.0027 -0.23
  162.0105 C9H5ClN+ 6 162.0105 -0.3
  163.0059 C8H4ClN2+ 3 163.0058 0.95
  164.0029 C9H5ClO+ 5 164.0023 3.12
  166.0055 C8H5ClNO+ 5 166.0054 0.65
  167.0259 C9H8ClO+ 4 167.0258 0.47
  168.021 C8H7ClNO+ 5 168.0211 -0.23
  175.0061 F3H6O7+ 6 175.006 0.26
  176.0267 C5H4F2N3O2+ 4 176.0266 0.46
  179.026 C10H8ClO+ 4 179.0258 1.2
  180.0209 C9H7ClNO+ 6 180.0211 -0.98
  189.0213 C10H6ClN2+ 6 189.0214 -0.73
  190.0055 C10H5ClNO+ 6 190.0054 0.6
  195.0211 C5H5F2N2O4+ 5 195.0212 -0.36
  203.0189 C8H4F3NO2+ 6 203.0189 0.13
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  51.0231 64756.8 13
  53.0385 141798.2 29
  56.0131 3221183.2 662
  63.0229 52272.3 10
  68.9947 447321.2 92
  69.9924 82625.3 17
  75.0229 110115.8 22
  75.0441 88981.5 18
  77.0385 101313.7 20
  78.0338 176976.7 36
  83.0291 75145.2 15
  89.0386 148186.5 30
  90.0339 199941.8 41
  93.0574 48603.5 10
  95.0491 623188.9 128
  96.0444 207397.2 42
  102.0464 126232.4 25
  103.0543 70867.6 14
  104.0495 798912 164
  105.0448 165758.2 34
  106.0288 1170788.1 240
  113.0386 216860.2 44
  114.034 207081.6 42
  115.0418 51536 10
  115.0542 730589.2 150
  116.0495 56610.3 11
  116.0621 428569.7 88
  122.9996 794472.8 163
  124.0076 92898.2 19
  125.0154 59874 12
  126.0338 196268.4 40
  126.0465 234769.7 48
  127.0417 1575788.4 324
  128.0621 604577.2 124
  132.0445 357013.3 73
  134.0236 4855134 999
  136.0074 212049.5 43
  137.0154 198039.3 40
  140.0496 107665.7 22
  141.0574 86998.8 17
  142.0651 340675.2 70
  144.0445 157154 32
  146.9998 158594.7 32
  148.0076 76937.5 15
  149.0152 917734.7 188
  150.0106 1814770.5 373
  152.0023 649653.9 133
  154.04 431908.9 88
  155.0603 350333.5 72
  157.0283 68896.1 14
  161.0026 153844.9 31
  162.0105 2260488.8 465
  163.0059 165677.8 34
  164.0029 240059.5 49
  166.0055 99413.1 20
  167.0259 483174.6 99
  168.021 1865276.4 383
  175.0061 122959.2 25
  176.0267 156034.3 32
  179.026 204253.1 42
  180.0209 473013.9 97
  189.0213 282577.2 58
  190.0055 120086.2 24
  195.0211 78356.8 16
  203.0189 4428600.5 911
//
