ACCESSION: MSBNK-Eawag-EQ00352902
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-014i-2790000000-876aca86c58a3544107d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.26
  75.0441 C3H7O2+ 1 75.0441 0.49
  81.0147 C2H3F2O+ 1 81.0146 0.66
  104.0493 C7H6N+ 1 104.0495 -1.57
  137.0153 C8H6Cl+ 4 137.0153 -0.03
  150.0106 C8H5ClN+ 5 150.0105 0.35
  150.055 C8H8NO2+ 2 150.055 0.33
  155.0604 C10H7N2+ 2 155.0604 -0.07
  160.0506 C8H6N3O+ 2 160.0505 0.58
  162.0105 C9H5ClN+ 6 162.0105 -0.11
  164.0259 ClF2H11O5+ 5 164.0258 0.75
  168.0211 C8H7ClNO+ 5 168.0211 -0.05
  179.0258 C10H8ClO+ 4 179.0258 -0.25
  180.021 C9H7ClNO+ 6 180.0211 -0.22
  189.0215 C10H6ClN2+ 5 189.0214 0.64
  190.0054 C10H5ClNO+ 6 190.0054 -0.12
  195.0208 C10H8ClO2+ 5 195.0207 0.1
  203.0188 C8H4F3NO2+ 6 203.0189 -0.1
  204.0085 C10H5ClN2O+ 5 204.0085 -0.1
  208.016 C10H7ClNO2+ 6 208.016 0.09
  214.0736 C12H10N2O2+ 6 214.0737 -0.36
  217.0164 C11H6ClN2O+ 5 217.0163 0.19
  218.0423 C9H7F3NO2+ 6 218.0423 0.03
  219.032 C11H8ClN2O+ 6 219.032 0.02
  249.0425 C12H10ClN2O2+ 5 249.0425 -0.15
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0131 4140239.8 680
  75.0441 296268.2 48
  81.0147 174489.1 28
  104.0493 144895.5 23
  137.0153 120765.4 19
  150.0106 2722533.5 447
  150.055 260874.2 42
  155.0604 196207.3 32
  160.0506 322395.2 53
  162.0105 259736.8 42
  164.0259 117742.3 19
  168.0211 4014160 660
  179.0258 170411.1 28
  180.021 215098.7 35
  189.0215 810522.8 133
  190.0054 3114296.2 512
  195.0208 499350 82
  203.0188 3726493.8 612
  204.0085 145601.3 23
  208.016 361959.2 59
  214.0736 290541 47
  217.0164 2008799.9 330
  218.0423 6073568 999
  219.032 987902.1 162
  249.0425 1525011.5 250
//
