ACCESSION: MSBNK-Eawag-EQ00352903
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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-2960000000-d606a499fa0454fb0eac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.13
  75.0441 C3H7O2+ 1 75.0441 0.39
  81.0147 C2H3F2O+ 1 81.0146 0.94
  104.0495 C7H6N+ 1 104.0495 0.19
  116.062 C9H8+ 2 116.0621 -0.16
  127.0417 C9H5N+ 2 127.0417 0.47
  128.0622 C10H8+ 2 128.0621 1.54
  132.0445 C8H6NO+ 2 132.0444 0.5
  134.0238 C7H4NO2+ 2 134.0237 1.16
  137.0153 C8H6Cl+ 3 137.0153 0.31
  142.0655 C10H8N+ 1 142.0651 2.73
  150.0105 C8H5ClN+ 5 150.0105 0.15
  150.055 C8H8NO2+ 2 150.055 0.13
  155.0604 C10H7N2+ 2 155.0604 0.42
  160.0503 C8H6N3O+ 3 160.0505 -1.52
  162.0104 C9H5ClN+ 6 162.0105 -0.39
  164.0263 C9H7ClN+ 6 164.0262 0.76
  165.0339 C9H8ClN+ 6 165.034 -0.71
  167.0258 C9H8ClO+ 4 167.0258 -0.26
  168.021 C8H7ClNO+ 5 168.0211 -0.14
  177.0339 C10H8ClN+ 6 177.034 -0.49
  179.0257 C10H8ClO+ 4 179.0258 -0.51
  180.0209 C9H7ClNO+ 6 180.0211 -0.81
  189.0214 C10H6ClN2+ 6 189.0214 0.07
  190.0054 C10H5ClNO+ 6 190.0054 -0.2
  195.0209 C10H8ClO2+ 5 195.0207 0.65
  203.0188 C8H4F3NO2+ 6 203.0189 -0.1
  204.0085 C10H5ClN2O+ 5 204.0085 -0.03
  208.0158 C10H7ClNO2+ 6 208.016 -0.86
  217.0163 C11H6ClN2O+ 5 217.0163 0.11
  218.0423 C9H7F3NO2+ 7 218.0423 -0.32
  219.0319 C11H8ClN2O+ 6 219.032 -0.4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0131 4368107.5 433
  75.0441 269275.8 26
  81.0147 162744.3 16
  104.0495 787591.7 78
  116.062 108685.5 10
  127.0417 111341.9 11
  128.0622 231510.2 22
  132.0445 584993.7 58
  134.0238 177241.3 17
  137.0153 206283.2 20
  142.0655 112338.1 11
  150.0105 2258845.8 224
  150.055 259196.1 25
  155.0604 418930.9 41
  160.0503 371083.5 36
  162.0104 1994048.5 197
  164.0263 294392.5 29
  165.0339 140067.9 13
  167.0258 492157 48
  168.021 3624443.8 359
  177.0339 305938.1 30
  179.0257 580521.3 57
  180.0209 504211.4 50
  189.0214 1104693.2 109
  190.0054 2766141.5 274
  195.0209 950306.7 94
  203.0188 10066491 999
  204.0085 364527.6 36
  208.0158 394020.3 39
  217.0163 799968.2 79
  218.0423 1116473 110
  219.0319 704645.8 69
//
