ACCESSION: MSBNK-Eawag-EQ00352906
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0a59-2900000000-48338cb6f664573fb915
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 3.16
  51.023 C4H3+ 1 51.0229 1.12
  53.0386 C4H5+ 1 53.0386 0.54
  56.0131 C2H2NO+ 1 56.0131 0.13
  63.023 C5H3+ 2 63.0229 1.1
  65.0386 C5H5+ 2 65.0386 -0.13
  68.9947 CF3+ 1 68.9947 0.35
  69.9923 C2NO2+ 1 69.9924 -1.21
  75.0229 C6H3+ 2 75.0229 -0.58
  77.0021 C5HO+ 2 77.0022 -1.68
  77.0385 C6H5+ 2 77.0386 -0.6
  78.0338 C5H4N+ 1 78.0338 0.13
  83.0292 C5H4F+ 2 83.0292 -0.03
  89.0385 C7H5+ 2 89.0386 -0.79
  90.0338 C6H4N+ 1 90.0338 -0.46
  90.0463 C7H6+ 2 90.0464 -0.66
  93.0572 C6H7N+ 1 93.0573 -1.07
  95.0492 C6H7O+ 3 95.0491 0.55
  96.0444 C5H6NO+ 2 96.0444 0.22
  99.023 C8H3+ 2 99.0229 1.14
  100.0181 C7H2N+ 1 100.0182 -0.78
  102.0465 C8H6+ 2 102.0464 0.58
  103.0542 C8H7+ 2 103.0542 0.11
  104.0494 C7H6N+ 1 104.0495 -0.33
  105.0447 C6H5N2+ 1 105.0447 0.12
  106.0288 C6H4NO+ 2 106.0287 0.51
  109.0323 C6H4FN+ 1 109.0322 0.91
  113.0388 C9H5+ 2 113.0386 1.65
  114.0339 C8H4N+ 1 114.0338 0.57
  114.0463 C4H5FN3+ 2 114.0462 0.82
  115.0543 C9H7+ 2 115.0542 0.25
  116.0496 C8H6N+ 1 116.0495 0.72
  116.062 C9H8+ 2 116.0621 -0.23
  122.9996 C7H4Cl+ 3 122.9996 -0.22
  123.9949 C6H3ClN+ 3 123.9949 0.27
  124.0076 C7H5Cl+ 3 124.0074 1.54
  125.0153 C7H6Cl+ 3 125.0153 0.16
  126.0339 C9H4N+ 2 126.0338 0.46
  126.0464 C10H6+ 2 126.0464 -0.05
  127.0417 C9H5N+ 2 127.0417 0.23
  128.0495 C9H6N+ 2 128.0495 0.49
  128.062 C10H8+ 2 128.0621 -0.72
  129.0446 C8H5N2+ 1 129.0447 -0.77
  132.0443 C8H6NO+ 2 132.0444 -0.31
  134.0237 C7H4NO2+ 2 134.0237 0.02
  134.9994 C3H3ClFN3+ 4 134.9994 0.28
  136.0075 C8H5Cl+ 3 136.0074 0.85
  140.0496 C10H6N+ 2 140.0495 1.2
  141.0576 C10H7N+ 2 141.0573 1.97
  142.0654 C10H8N+ 2 142.0651 1.77
  144.0445 C9H6NO+ 3 144.0444 0.47
  145.0647 C10H9O+ 3 145.0648 -0.37
  146.9995 C9H4Cl+ 4 146.9996 -0.45
  147.9948 C8H3ClN+ 4 147.9949 -0.41
  148.0075 C4H4ClFN3+ 3 148.0072 1.75
  149.0152 C9H6Cl+ 4 149.0153 -0.4
  150.0105 C8H5ClN+ 5 150.0105 0.25
  152.0023 C8H5ClO+ 4 152.0023 0.03
  154.0399 C9H4N3+ 3 154.04 -0.17
  155.0603 C10H7N2+ 2 155.0604 -0.66
  162.0105 C9H5ClN+ 6 162.0105 0.08
  163.0057 C8H4ClN2+ 4 163.0058 -0.54
  164.0022 C4H4ClFN3O+ 4 164.0021 0.52
  168.0211 C8H7ClNO+ 5 168.0211 -0.05
  175.0059 F3H6O7+ 5 175.006 -0.52
  176.0265 C5H4F2N3O2+ 6 176.0266 -0.67
  180.0211 C9H7ClNO+ 6 180.0211 0.29
  203.0189 C8H4F3NO2+ 6 203.0189 0.35
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  50.0153 70218.8 16
  51.023 187279.2 42
  53.0386 184727.7 42
  56.0131 2196043.2 501
  63.023 100682.5 22
  65.0386 50879.3 11
  68.9947 928071.8 211
  69.9923 79240 18
  75.0229 255418.7 58
  77.0021 87963 20
  77.0385 136647.8 31
  78.0338 585751.7 133
  83.0292 83736 19
  89.0385 296980.9 67
  90.0338 230812.6 52
  90.0463 60127.9 13
  93.0572 59477.1 13
  95.0492 680659.4 155
  96.0444 265091.8 60
  99.023 182019.1 41
  100.0181 95751.8 21
  102.0465 254052.5 58
  103.0542 75822.2 17
  104.0494 359521.8 82
  105.0447 164757.1 37
  106.0288 2730440.2 623
  109.0323 46123.9 10
  113.0388 316346.7 72
  114.0339 428959.9 97
  114.0463 46942.2 10
  115.0543 1029282.5 235
  116.0496 101019.1 23
  116.062 327088.9 74
  122.9996 1280921.2 292
  123.9949 48848.6 11
  124.0076 153566 35
  125.0153 52202.7 11
  126.0339 330604.3 75
  126.0464 261318.9 59
  127.0417 1578672 360
  128.0495 128850.5 29
  128.062 565996 129
  129.0446 99245.6 22
  132.0443 203371.7 46
  134.0237 4374356.5 999
  134.9994 61458 14
  136.0075 458536.1 104
  140.0496 79473.6 18
  141.0576 86551.8 19
  142.0654 167849.1 38
  144.0445 205465.7 46
  145.0647 48664.7 11
  146.9995 191561.8 43
  147.9948 117005 26
  148.0075 62694.7 14
  149.0152 797764.2 182
  150.0105 1196273.8 273
  152.0023 619792.2 141
  154.0399 521251.7 119
  155.0603 228110.8 52
  162.0105 877966.1 200
  163.0057 173016.4 39
  164.0022 144488.9 32
  168.0211 831054.1 189
  175.0059 61382.2 14
  176.0265 127460.8 29
  180.0211 265620.7 60
  203.0189 964903.1 220
//
