ACCESSION: MSBNK-Eawag-EQ00352904
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0udi-1940000000-08776fe17779a5da1048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.47
  75.0441 C3H7O2+ 1 75.0441 0.79
  90.0339 C6H4N+ 1 90.0338 1.06
  95.0491 C6H7O+ 2 95.0491 -0.9
  104.0495 C7H6N+ 1 104.0495 0.26
  106.0287 C6H4NO+ 1 106.0287 -0.71
  115.0542 C9H7+ 2 115.0542 0.05
  116.0621 C9H8+ 2 116.0621 0.17
  122.9996 C7H4Cl+ 3 122.9996 0.16
  126.0465 C10H6+ 2 126.0464 1.1
  127.0417 C9H5N+ 2 127.0417 0.53
  128.0622 C10H8+ 2 128.0621 0.95
  132.0444 C8H6NO+ 2 132.0444 0.15
  134.0237 C7H4NO2+ 2 134.0237 0.14
  142.0651 C10H8N+ 2 142.0651 0.16
  149.0152 C9H6Cl+ 4 149.0153 -0.2
  150.0106 C8H5ClN+ 4 150.0105 0.56
  152.0024 C8H5ClO+ 4 152.0023 0.43
  155.0605 C10H7N2+ 2 155.0604 0.91
  162.0105 C9H5ClN+ 6 162.0105 0.08
  164.0026 C9H5ClO+ 4 164.0023 1.54
  164.0259 ClF2H11O5+ 5 164.0258 1.02
  165.0341 C9H8ClN+ 5 165.034 0.86
  166.0054 C8H5ClNO+ 5 166.0054 -0.08
  167.0259 C9H8ClO+ 4 167.0258 0.47
  168.0211 C8H7ClNO+ 5 168.0211 0.13
  175.0061 F3H6O7+ 6 175.006 0.35
  177.0339 C10H8ClN+ 6 177.034 -0.66
  179.026 C10H8ClO+ 5 179.0258 0.77
  180.0211 C9H7ClNO+ 6 180.0211 -0.05
  189.0214 C10H6ClN2+ 6 189.0214 -0.09
  190.0054 C10H5ClNO+ 6 190.0054 0.12
  195.0211 C5H5F2N2O4+ 5 195.0212 -0.6
  203.0189 C8H4F3NO2+ 6 203.0189 0.13
  208.016 C10H7ClNO2+ 6 208.016 -0.13
  217.0165 C11H6ClN2O+ 6 217.0163 0.68
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0131 3566002.2 416
  75.0441 167398.3 19
  90.0339 178026.5 20
  95.0491 274037.9 32
  104.0495 1062155.8 124
  106.0287 158823.5 18
  115.0542 285888.3 33
  116.0621 200404 23
  122.9996 294241.8 34
  126.0465 129024.1 15
  127.0417 627206.1 73
  128.0622 421589.6 49
  132.0444 458559.7 53
  134.0237 1770945 207
  142.0651 274782.9 32
  149.0152 658098.9 76
  150.0106 1751749.4 204
  152.0024 260106 30
  155.0605 379548.4 44
  162.0105 3158035 369
  164.0026 148027.4 17
  164.0259 213673.6 24
  165.0341 132082.5 15
  166.0054 93365.5 10
  167.0259 660680.9 77
  168.0211 2721507.2 318
  175.0061 126952.2 14
  177.0339 225000.7 26
  179.026 440107 51
  180.0211 577032.9 67
  189.0214 654117.4 76
  190.0054 689671 80
  195.0211 289667 33
  203.0189 8543306 999
  208.016 113145.6 13
  217.0165 121111.2 14
//
