ACCESSION: MSBNK-Athens_Univ-AU259802
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.570 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$FOCUSED_ION: BASE_PEAK 306.1033
MS$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: splash10-014m-0290000000-f8c71a58eab1e0df4486
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0093 C8H5ClN+ 17 150.0105 -7.95
151.0127 C7[13]CH5ClN+ 1 151.0144 -11.58
152.0064 C8H5[37]ClN+ 1 152.0081 -11.32
160.0491 C2H9FN2O5+ 17 160.049 0.88
162.01 C12H2O+ 20 162.01 -0.1
163.0292 C11H3N2+ 14 163.0291 0.91
168.0197 C5H9ClO4+ 19 168.0184 7.61
169.0229 C4[13]CH9ClO4+ 1 169.0223 3.36
170.0169 C5H9[37]ClO4+ 1 170.016 5.18
178.0046 C9H5ClNO+ 23 178.0054 -4.85
179.0059 C8[13]CH5ClNO+ 1 179.0093 -19.22
180.002 C9H5[37]ClNO+ 1 180.003 -5.44
189.0201 C4H9ClFNO4+ 22 189.0199 1.44
190.004 C7H7ClO4+ 22 190.0027 6.75
191.0081 C6[13]CH7ClO4+ 1 191.0066 7.78
192.0012 C7H7[37]ClO4+ 1 192.0003 4.51
193.0055 C5H3F2N2O4+ 27 193.0055 -0.44
194.035 C11H4N3O+ 23 194.0349 0.66
195.0194 C8H6ClN3O+ 22 195.0194 0.15
196.0147 C7H6ClF3N+ 27 196.0135 5.94
197.0177 C6[13]CH6ClF3N+ 1 197.0174 1.49
198.0121 C7H6[37]ClF3N+ 1 198.0111 4.7
203.0176 C7H7O7+ 25 203.0186 -5.05
204.0223 C6[13]CH7O7+ 1 204.0225 -0.94
206.0352 C8H11ClO4+ 28 206.034 5.78
207.029 CH12ClF2NO6+ 26 207.0316 -12.2
208.0152 C4H10ClFO6+ 29 208.0144 3.66
208.0321 C8H11[37]ClO4+ 1 208.0316 2.07
209.0287 CH12[37]ClF2NO6+ 1 209.0292 -2.3
210.0121 C4H10[37]ClFO6+ 1 210.012 0.22
214.0236 C10H5F3O2+ 31 214.0236 -0.05
214.073 C9H14ClF3+ 25 214.0731 -0.49
215.0396 C6H10ClF2N2O2+ 26 215.0393 1.1
216.0257 C12H4F2NO+ 27 216.0255 0.58
217.0153 C8H8ClNO4+ 25 217.0136 7.8
218.0416 C9H8F2O4+ 26 218.0385 14.09
219.0114 C8H8[37]ClNO4+ 1 219.0112 0.74
219.0448 C8[13]CH8F2O4+ 1 219.0424 10.77
220.0447 C7[13]C2H8F2O4+ 1 220.0458 -4.74
221.0282 C11H5F2NO2+ 26 221.0283 -0.34
221.0469 C5H11F2O7+ 25 221.0467 0.75
222.0314 C2H13ClF2O7+ 32 222.0312 0.56
223.0145 C9H6ClN3O2+ 31 223.0143 0.75
223.0388 C9H6FN3O3+ 31 223.0388 0.25
224.0179 C8[13]CH6ClN3O2+ 1 224.0182 -1.57
225.0119 C9H6[37]ClN3O2+ 1 225.0119 -0.13
230.9942 C5H7ClFNO6+ 27 230.994 0.67
232.9927 C8H2F3NO4+ 27 232.993 -1.33
235.0263 C11H8ClN2O2+ 29 235.0269 -2.42
237.0247 C11H8[37]ClN2O2+ 1 237.0245 1.13
249.042 C10H9ClF3N2+ 31 249.0401 7.8
250.0447 C9[13]CH9ClF3N2+ 1 250.044 2.84
251.0391 C10H9[37]ClF3N2+ 1 251.0377 5.76
252.0412 C10H7FN3O4+ 36 252.0415 -1.31
262.0322 C10H7F3NO4+ 32 262.0322 -0.03
263.0214 C10H7ClF3N2O+ 33 263.0194 7.72
264.0235 C9[13]CH7ClF3N2O+ 1 264.0233 1
265.0187 C10H7[37]ClF3N2O+ 1 265.017 6.63
265.0362 C10H9ClF3N2O+ 33 265.035 4.63
266.0395 C9[13]CH9ClF3N2O+ 1 266.0389 2.16
267.0515 C10H11ClF3N2O+ 34 267.0507 3.04
268.0544 C9[13]CH11ClF3N2O+ 1 268.0546 -0.56
269.0497 C10H11[37]ClF3N2O+ 1 269.0483 5.37
280.0433 C7H12ClF3N2O4+ 37 280.0432 0.36
281.0671 C7H17ClFNO7+ 36 281.0672 -0.34
291.0584 C16H13ClFO2+ 38 291.0583 0.38
293.0319 C11H9ClF3N2O2+ 35 293.0299 6.94
294.0341 C10[13]CH9ClF3N2O2+ 1 294.0338 1.08
295.0288 C11H9[37]ClF3N2O2+ 1 295.0275 4.35
296.0327 C13H9FO7+ 40 296.0327 -0.09
311.0404 C11H11ClF3N2O3+ 38 311.0405 -0.11
325.0584 C14H14ClN2O5+ 42 325.0586 -0.52
326.062 C13[13]CH14ClN2O5+ 1 326.0625 -1.34
327.0543 C14H14[37]ClN2O5+ 1 327.0562 -5.78
422.0496 C22H11ClF2N3O2+ 21 422.0502 -1.44
452.0632 C19H16ClFN3O7+ 11 452.0655 -5.11
454.0638 C19H16[37]ClFN3O7+ 1 454.0631 1.39
484.0855 C21H18ClF3N3O5+ 2 484.0882 -5.55
485.0875 C20[13]CH18ClF3N3O5+ 1 485.0921 -9.36
486.0852 C21H18[37]ClF3N3O5+ 1 486.0858 -1.17
496.052 C21H14ClF3N3O6+ 3 496.0518 0.5
497.0549 C20[13]CH14ClF3N3O6+ 1 497.0557 -1.58
498.0491 C21H14[37]ClF3N3O6+ 1 498.0494 -0.64
499.0559 C21H15ClF3N2O7+ 2 499.0514 8.99
528.0773 C22H18ClF3N3O7+ 1 528.078 -1.32
529.08 C21[13]CH18ClF3N3O7+ 1 529.0819 -3.5
530.0752 C22H18[37]ClF3N3O7+ 1 530.0756 -0.72
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
150.0093 43728 267
151.0127 4324 26
152.0064 12380 75
160.0491 996 6
162.01 1828 11
163.0292 876 5
168.0197 24308 148
169.0229 2168 13
170.0169 7456 45
178.0046 9988 60
179.0059 1180 7
180.002 2644 16
189.0201 7040 42
190.004 33304 203
191.0081 4200 25
192.0012 9196 56
193.0055 912 5
194.035 892 5
195.0194 1820 11
196.0147 16104 98
197.0177 1764 10
198.0121 4928 30
203.0176 15304 93
204.0223 1368 8
206.0352 2768 16
207.029 1948 11
208.0152 2700 16
208.0321 1020 6
209.0287 836 5
210.0121 856 5
214.0236 1264 7
214.073 3368 20
215.0396 1180 7
216.0257 972 5
217.0153 20440 124
218.0416 163604 999
219.0114 5908 36
219.0448 14264 87
220.0447 928 5
221.0282 1296 7
221.0469 1588 9
222.0314 1736 10
223.0145 25600 156
223.0388 1884 11
224.0179 3712 22
225.0119 6652 40
230.9942 2180 13
232.9927 1264 7
235.0263 3912 23
237.0247 1312 8
249.042 143756 877
250.0447 18708 114
251.0391 37368 228
252.0412 3936 24
262.0322 3192 19
263.0214 18856 115
264.0235 2508 15
265.0187 6192 37
265.0362 11752 71
266.0395 1568 9
267.0515 10196 62
268.0544 1624 9
269.0497 2564 15
280.0433 1576 9
281.0671 1788 10
291.0584 6308 38
293.0319 103796 633
294.0341 16720 102
295.0288 28152 171
296.0327 3220 19
311.0404 928 5
325.0584 4516 27
326.062 892 5
327.0543 1788 10
422.0496 1028 6
452.0632 3536 21
454.0638 1448 8
484.0855 5104 31
485.0875 1296 7
486.0852 1444 8
496.052 13548 82
497.0549 4144 25
498.0491 5176 31
499.0559 944 5
528.0773 30732 187
529.08 9036 55
530.0752 10692 65
//
