ACCESSION: MSBNK-Athens_Univ-AU259805
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.555 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$FOCUSED_ION: BASE_PEAK 306.1036
MS$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: splash10-0udi-0790000000-240d13ccd1ad1d2d3538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C4H6FN3+ 9 115.054 -3.19
122.9983 C5FN2O+ 7 122.9989 -5.18
127.0403 C3H8FO4+ 10 127.0401 1.29
128.061 CH14ClFO3+ 10 128.061 -0.32
132.0434 C2H9FO5+ 10 132.0429 4.04
134.0226 CH7FO6+ 10 134.0221 3.91
137.0146 C6H2FN2O+ 13 137.0146 0.03
142.0639 CH14ClFNO3+ 12 142.0641 -1.29
149.0143 C7H2FN2O+ 14 149.0146 -1.72
150.0093 C5H7ClO3+ 17 150.0078 9.53
151.0117 ClH8N2O5+ 14 151.0116 0.54
152.0059 C5H7[37]ClO3+ 1 152.0054 2.86
154.0383 C3H7FN2O4+ 18 154.0384 -0.72
155.0591 CH13ClFN2O3+ 14 155.0593 -1.48
156.0653 C7H10NO3+ 13 156.0655 -1.29
160.0491 C2H9FN2O5+ 17 160.049 0.59
162.0095 C9H5ClN+ 19 162.0105 -6.22
163.013 C8[13]CH5ClN+ 1 163.0144 -8.76
163.0305 C5H7ClFN3+ 14 163.0307 -1.35
164.0056 C9H5[37]ClN+ 1 164.0081 -15.41
164.0252 CH8ClFN3O3+ 19 164.0233 11.72
165.0299 C4H8ClN3O2+ 20 165.03 -0.16
166.0208 CH8[37]ClFN3O3+ 1 166.0209 -0.27
167.025 C7H4FN2O2+ 17 167.0251 -0.64
168.0198 C2H10ClFO5+ 20 168.0195 1.74
169.0228 C6H8ClF2O+ 19 169.0226 0.81
170.0175 C2H10[37]ClFO5+ 1 170.0171 2.38
175.0032 C6H6ClNO3+ 23 175.0031 1
175.0227 C10H3F2N+ 20 175.0228 -0.89
176.026 C10H7ClN+ 21 176.0262 -0.81
177.0093 C8H2FN2O2+ 18 177.0095 -1.13
177.0333 C8H4FN3O+ 20 177.0333 0.08
178.0384 C5H7FN2O4+ 21 178.0384 -0.38
179.0255 C8H6ClN3+ 19 179.0245 5.82
180.0204 C3H10ClFO5+ 23 180.0195 5.07
181.0221 C8H6[37]ClN3+ 1 181.0221 0.04
182.0169 C3H10[37]ClFO5+ 1 182.0171 -1.21
189.0203 C13H3NO+ 22 189.0209 -3.27
190.0044 C10H5ClNO+ 23 190.0054 -5.51
190.024 C12[13]CH3NO+ 1 190.0248 -4.29
190.0463 C11H6F2N+ 21 190.0463 0.01
191.0112 C9[13]CH5ClNO+ 1 191.0093 10
191.0492 C10[13]CH6F2N+ 1 191.0502 -5.37
192.0013 C10H5[37]ClNO+ 1 192.003 -8.87
192.0183 C7H9ClO4+ 25 192.0184 -0.27
195.0199 C8H6ClN3O+ 23 195.0194 2.51
196.0226 C7[13]CH6ClN3O+ 1 196.0233 -3.3
197.0173 C8H6[37]ClN3O+ 1 197.017 1.65
203.0182 C8H5F2O4+ 23 203.015 15.59
204.0207 C7[13]CH5F2O4+ 1 204.0189 8.5
205.0227 C6[13]C2H5F2O4+ 1 205.0223 2.05
206.0046 C4H4N3O7+ 25 206.0044 1.05
207.0201 ClF2H10N2O6+ 29 207.019 5.52
208.0163 C5H4F2N3O4+ 30 208.0164 -0.68
209.0167 H10[37]ClF2N2O6+ 1 209.0166 0.61
215.0415 C12H5F2N2+ 25 215.0415 -0.02
216.026 C9H7ClF2N2+ 25 216.026 -0.15
217.0155 C2H10ClF2NO6+ 26 217.0159 -2.16
218.0185 C9H5F3O3+ 33 218.0185 -0.1
218.0414 C12H6F2NO+ 27 218.0412 0.95
219.0132 C2H10[37]ClF2NO6+ 1 219.0135 -1.56
219.0308 C11H8ClN2O+ 25 219.032 -5.35
220.0345 C10[13]CH8ClN2O+ 1 220.0359 -6.12
221.0286 C11H8[37]ClN2O+ 1 221.0296 -4.41
223.0156 C11H8ClO3+ 33 223.0156 -0.4
230.9957 C11H4ClN2O2+ 28 230.9956 0.56
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
115.0537 1516 5
122.9983 1868 6
127.0403 3552 12
128.061 4404 15
132.0434 9320 32
134.0226 10036 35
137.0146 1836 6
142.0639 2972 10
149.0143 5132 18
150.0093 39904 140
151.0117 6288 22
152.0059 11420 40
154.0383 1640 5
155.0591 5524 19
156.0653 1540 5
160.0491 4836 16
162.0095 31092 109
163.013 4616 16
163.0305 4212 14
164.0056 7896 27
164.0252 3516 12
165.0299 2820 9
166.0208 1732 6
167.025 7924 27
168.0198 23912 84
169.0228 5612 19
170.0175 6980 24
175.0032 1688 5
175.0227 2140 7
176.026 2468 8
177.0093 2224 7
177.0333 6148 21
178.0384 1704 5
179.0255 10620 37
180.0204 6304 22
181.0221 3636 12
182.0169 2264 7
189.0203 12640 44
190.0044 28952 101
190.024 1992 6
190.0463 13788 48
191.0112 3848 13
191.0492 1636 5
192.0013 8408 29
192.0183 2464 8
195.0199 11428 40
196.0226 1500 5
197.0173 3296 11
203.0182 284296 999
204.0207 19172 67
205.0227 1524 5
206.0046 2080 7
207.0201 8028 28
208.0163 4100 14
209.0167 2588 9
215.0415 2676 9
216.026 1512 5
217.0155 9172 32
218.0185 2016 7
218.0414 24036 84
219.0132 2668 9
219.0308 13444 47
220.0345 1940 6
221.0286 4064 14
223.0156 2864 10
230.9957 2084 7
//
