ACCESSION: MSBNK-Athens_Univ-AU259803
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.588 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: splash10-0gb9-0490000000-65ee55451feee9333597
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0439 C8H6NO+ 9 132.0444 -3.54
150.0092 C8H5ClN+ 17 150.0105 -8.94
151.0125 C7[13]CH5ClN+ 1 151.0144 -12.82
152.006 C8H5[37]ClN+ 1 152.0081 -13.8
155.0588 C4H10FNO4+ 14 155.0588 -0.5
160.0488 C2H9FN2O5+ 17 160.049 -1.52
162.0095 C3H8ClFO4+ 19 162.009 3.45
163.0293 C2H8ClF2N3O+ 14 163.0318 -15.72
164.0067 C3H8[37]ClFO4+ 1 164.0066 0.76
164.0255 C7H3FN3O+ 20 164.0255 0.2
165.0292 C2H8[37]ClF2N3O+ 1 165.0294 -1.52
167.0247 C7H6ClN3+ 15 167.0245 1.2
168.0197 C8H7ClNO+ 19 168.0211 -7.85
169.023 C7[13]CH7ClNO+ 1 169.025 -11.73
170.0166 C8H7[37]ClNO+ 1 170.0187 -12.43
177.0314 C7H10ClO3+ 23 177.0313 0.64
178.004 C3H8ClFO5+ 21 178.0039 0.63
179.0261 C5H5F2N2O3+ 21 179.0263 -1.12
180.001 C3H8[37]ClFO5+ 1 180.0015 -2.78
180.0195 C3H10ClFO5+ 20 180.0195 -0.14
189.0199 C8H6ClF2N+ 23 189.0151 24.96
190.004 C10H5ClNO+ 21 190.0054 -7.58
190.0462 C11H6F2N+ 20 190.0463 -0.43
191.0091 C8H6[37]ClF2N+ 1 191.0127 -19.1
192.0012 C10H5[37]ClNO+ 1 192.003 -9.27
192.0211 C10H7ClNO+ 24 192.0211 0.41
194.0341 C7H11ClO4+ 25 194.034 0.34
195.0196 C8H7ClF3+ 22 195.0183 6.67
196.0153 C3H10ClFO6+ 29 196.0144 4.31
197.0157 C8H7[37]ClF3+ 1 197.0159 -0.95
198.0121 C3H10[37]ClFO6+ 1 198.012 0.46
203.0179 C5H6F3O5+ 23 203.0162 8.21
204.009 C10H3FNO3+ 23 204.0091 -0.68
204.0201 C4[13]CH6F3O5+ 1 204.0201 0.15
206.0355 F3H9N2O7+ 27 206.0356 -0.64
207.0213 C9H6ClN3O+ 31 207.0194 9.23
208.0158 C10H7ClNO2+ 31 208.016 -0.7
209.0175 C9H6[37]ClN3O+ 1 209.017 2.25
210.0134 C10H7[37]ClNO2+ 1 210.0136 -0.78
214.0722 C6H13FNO6+ 24 214.0721 0.12
215.0408 C3H11ClF3N2O3+ 25 215.0405 1.29
216.0261 C9H7ClF2N2+ 26 216.026 0.11
217.0147 C5H9ClFNO5+ 28 217.0148 -0.17
218.0412 C6H11ClF2NO3+ 27 218.039 10.17
219.0122 C5H9[37]ClFNO5+ 1 219.0124 -0.91
219.0323 C11H8ClN2O+ 26 219.032 1.37
219.0429 C5[13]CH11ClF2NO3+ 1 219.0429 -0.24
220.034 C10[13]CH8ClN2O+ 1 220.0359 -8.48
221.0267 C11H8[37]ClN2O+ 1 221.0296 -13.15
221.0466 F3H10N3O7+ 26 221.0465 0.34
222.0303 C5H12ClFO6+ 33 222.0301 1.08
223.0142 C11H8ClO3+ 31 223.0156 -6.52
224.0181 C10[13]CH8ClO3+ 1 224.0196 -6.39
225.012 C11H8[37]ClO3+ 1 225.0132 -5.46
225.0286 C3H11ClFN2O6+ 29 225.0284 0.67
230.9944 C5H7ClFNO6+ 27 230.994 1.64
232.9921 C5H7[37]ClFNO6+ 1 232.9916 1.9
235.0252 C5H11ClFNO6+ 30 235.0253 -0.82
249.0414 C10H9ClF3N2+ 31 249.0401 5.43
250.0452 C9[13]CH9ClF3N2+ 1 250.044 5
251.0386 C10H9[37]ClF3N2+ 1 251.0377 3.46
263.0211 C10H7ClF3N2O+ 32 263.0194 6.5
264.0237 C9[13]CH7ClF3N2O+ 1 264.0233 1.84
265.0184 C10H7[37]ClF3N2O+ 1 265.017 5.46
265.0336 C16H5F2NO+ 36 265.0334 0.83
267.0548 C9H11F2NO6+ 33 267.0549 -0.4
293.032 C13H10ClN2O4+ 35 293.0324 -1.3
294.0367 C12[13]CH10ClN2O4+ 1 294.0363 1.53
295.029 C13H10[37]ClN2O4+ 1 295.03 -3.37
422.0486 C16H14ClF3N2O6+ 20 422.0487 -0.29
454.0737 C20H17ClF2N2O6+ 10 454.0738 -0.15
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
132.0439 2608 13
150.0092 53716 276
151.0125 5652 29
152.006 13696 70
155.0588 2024 10
160.0488 3736 19
162.0095 5936 30
163.0293 2680 13
164.0067 1708 8
164.0255 2120 10
165.0292 1228 6
167.0247 1652 8
168.0197 33008 170
169.023 3844 19
170.0166 8976 46
177.0314 1040 5
178.004 2704 13
179.0261 3324 17
180.001 1184 6
180.0195 3280 16
189.0199 10280 52
190.004 45272 233
190.0462 5692 29
191.0091 4440 22
192.0012 12980 66
192.0211 1360 7
194.0341 992 5
195.0196 4220 21
196.0153 3804 19
197.0157 1540 7
198.0121 1304 6
203.0179 76784 395
204.009 2864 14
204.0201 6508 33
206.0355 1620 8
207.0213 6040 31
208.0158 3560 18
209.0175 2076 10
210.0134 1436 7
214.0722 4504 23
215.0408 2492 12
216.0261 1012 5
217.0147 26948 138
218.0412 193816 999
219.0122 7412 38
219.0323 13136 67
219.0429 15920 82
220.034 2180 11
221.0267 4544 23
221.0466 2332 12
222.0303 1496 7
223.0142 23084 118
224.0181 4248 21
225.012 6380 32
225.0286 2608 13
230.9944 5084 26
232.9921 1908 9
235.0252 3444 17
249.0414 37840 195
250.0452 5188 26
251.0386 11120 57
263.0211 16768 86
264.0237 2996 15
265.0184 5152 26
265.0336 3188 16
267.0548 976 5
293.032 7916 40
294.0367 976 5
295.029 1696 8
422.0486 1136 5
454.0737 1028 5
//
