ACCESSION: MSBNK-Athens_Univ-AU259801
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2598
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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H17ClF3N3O7
CH$EXACT_MASS: 527.0707122
CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=CC(Cl)=CC=C3C2=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
174060-41-4
CH$LINK: CHEBI
38630
CH$LINK: KEGG
D06316
CH$LINK: PUBCHEM
CID:107720
CH$LINK: INCHIKEY
VBCVPMMZEGZULK-NRFANRHFSA-N
CH$LINK: CHEMSPIDER
96889
CH$LINK: COMPTOX
DTXSID1032690
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.599 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 528.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 528.078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0020090000-afb8040d8549213541a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0092 C2H8ClFO4+ 17 150.009 1.52
168.0201 C6H3FN3O2+ 20 168.0204 -1.72
190.0048 C8HFN3O2+ 24 190.0047 0.37
196.0142 C10H2N3O2+ 27 196.0142 0.21
218.0412 C12H6F2NO+ 27 218.0412 0.08
223.0146 C9H6ClN3O2+ 32 223.0143 1.3
249.0419 C6H13ClFNO6+ 31 249.041 3.7
250.0442 C5[13]CH13ClFNO6+ 1 250.0449 -2.67
251.0389 C6H13[37]ClFNO6+ 1 251.0386 1.03
267.0522 C6H15ClFNO7+ 33 267.0516 2.31
269.0498 C6H15[37]ClFNO7+ 1 269.0492 2.47
291.0582 C16H13ClFO2+ 38 291.0583 -0.16
293.0317 C13H10ClN2O4+ 36 293.0324 -2.24
294.0347 C12[13]CH10ClN2O4+ 1 294.0363 -5.21
295.0292 C13H10[37]ClN2O4+ 1 295.03 -2.49
325.0576 C21H7F2N2+ 40 325.0572 1.24
484.085 C21H18ClF3N3O5+ 2 484.0882 -6.58
496.0521 C21H14ClF3N3O6+ 3 496.0518 0.7
498.0497 C21H14[37]ClF3N3O6+ 1 498.0494 0.58
528.0779 C22H18ClF3N3O7+ 1 528.078 -0.21
529.0812 C21[13]CH18ClF3N3O7+ 1 529.0819 -1.29
530.0756 C22H18[37]ClF3N3O7+ 1 530.0756 0.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
150.0092 2888 11
168.0201 1748 7
190.0048 2464 10
196.0142 1272 5
218.0412 5940 24
223.0146 1612 6
249.0419 17036 70
250.0442 1820 7
251.0389 4132 17
267.0522 4904 20
269.0498 1344 5
291.0582 1848 7
293.0317 35336 146
294.0347 6032 25
295.0292 11388 47
325.0576 1396 5
484.085 1652 6
496.0521 5424 22
498.0497 1872 7
528.0779 240556 999
529.0812 56996 236
530.0756 71308 296
//
