ACCESSION: MSBNK-Athens_Univ-AU259806
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; CE: Ramp 26.2-39.3 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 26.2-39.3 eV
AC$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 11.590 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$FOCUSED_ION: BASE_PEAK 528.0777
MS$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: splash10-0gb9-0490000000-9ddf74a08324f0f6d945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0333 C2H5O+ 1 45.0335 -3.89
56.0128 C2H2NO+ 1 56.0131 -5.88
57.0162 C[13]CH2NO+ 1 57.017 -13.46
75.0436 C3H7O2+ 4 75.0441 -6.63
104.0495 C7H6N+ 6 104.0495 0.43
128.0606 CH14ClFO3+ 11 128.061 -3.3
132.0434 C2H9FO5+ 10 132.0429 4.26
134.0218 CH9ClNO4+ 9 134.0215 2.22
146.0333 CH7FN2O5+ 13 146.0334 -0.18
149.0137 C10HN2+ 13 149.0134 1.88
150.0092 C8H5ClN+ 17 150.0105 -8.89
150.0534 C2H11FO6+ 12 150.0534 -0.25
151.0128 C7[13]CH5ClN+ 1 151.0144 -10.73
152.0067 C8H5[37]ClN+ 1 152.0081 -9.08
153.0103 C8H6ClO+ 15 153.0102 1.11
155.0592 CH13ClFN2O3+ 13 155.0593 -0.86
160.0493 C8H7F3+ 16 160.0494 -1.1
161.0515 C9H6FN2+ 15 161.051 3.4
162.0093 C9H5ClN+ 19 162.0105 -7.27
163.0106 C8[13]CH5ClN+ 1 163.0144 -23.52
163.0296 C11H3N2+ 14 163.0291 2.95
164.0058 C9H5[37]ClN+ 1 164.0081 -14.09
164.0245 C3H10ClFO4+ 19 164.0246 -0.57
165.0286 C4H9ClF3O+ 16 165.0289 -1.78
166.0222 C3H10[37]ClFO4+ 1 166.0222 -0.39
167.025 C7H4FN2O2+ 17 167.0251 -0.62
168.0203 C5H9ClO4+ 20 168.0184 11.34
169.0236 C4[13]CH9ClO4+ 1 169.0223 7.53
170.0173 C5H9[37]ClO4+ 1 170.016 7.85
171.0208 C8H8ClO2+ 22 171.0207 0.13
176.0255 C8H3FN3O+ 20 176.0255 0.33
177.0087 C8H4ClN3+ 15 177.0088 -0.63
177.0322 C11H3N3+ 20 177.0321 0.02
178.0043 C3H8ClFO5+ 21 178.0039 2.19
178.0402 C4H12ClFO4+ 20 178.0403 -0.65
179.0255 C8H6ClN3+ 19 179.0245 5.45
180.0205 C3H10ClFO5+ 22 180.0195 5.37
181.0214 C8H6[37]ClN3+ 1 181.0221 -3.55
182.0167 C3H10[37]ClFO5+ 1 182.0171 -2.26
189.0209 C5H7ClF3NO+ 20 189.0163 24.55
190.0048 C7H6ClFNO2+ 24 190.0066 -9.01
190.0469 C2H9FN3O6+ 21 190.047 -0.25
191.0123 C5H7[37]ClF3NO+ 1 191.0139 -8.22
192.0017 C7H6[37]ClFNO2+ 1 192.0042 -12.77
192.0209 C10H7ClNO+ 24 192.0211 -0.75
193.0051 C10H6ClO2+ 27 193.0051 -0.01
194.0369 C10H9ClNO+ 25 194.0367 0.7
195.0208 C8H6ClN3O+ 27 195.0194 7.27
196.0157 C3H10ClFO6+ 30 196.0144 6.61
197.0167 C8H6[37]ClN3O+ 1 197.017 -1.44
197.0454 CH9F2N3O6+ 23 197.0454 0.2
198.0124 C3H10[37]ClFO6+ 1 198.012 1.67
203.0185 C11H4FO3+ 22 203.0139 22.65
204.0207 C10[13]CH4FO3+ 1 204.0178 14.36
205.011 C4H10ClO7+ 30 205.011 0.01
205.0221 C9[13]C2H4FO3+ 1 205.0212 4.42
205.0519 C5H11F2O6+ 24 205.0518 0.48
206.0065 C4H6ClF3N2O2+ 25 206.0064 0.47
206.0353 C5H12ClFO5+ 28 206.0352 0.62
207.0225 C6H7ClFN3O2+ 31 207.0205 9.56
208.0154 C4H10ClFO6+ 30 208.0144 4.62
209.0177 C6H7[37]ClFN3O2+ 1 209.0181 -1.97
210.0125 C4H10[37]ClFO6+ 1 210.012 2.06
214.072 C12H10N2O2+ 24 214.0737 -7.97
215.0407 C3H11ClF3N2O3+ 25 215.0405 1.23
215.0769 C11[13]CH10N2O2+ 1 215.0776 -3.07
216.0257 C12H4F2NO+ 27 216.0255 0.61
217.0157 C2H10ClF2NO6+ 25 217.0159 -0.88
218.0422 C6H9F3O5+ 26 218.0397 11.83
219.0133 C2H10[37]ClF2NO6+ 1 219.0135 -1.09
219.0318 C11H8ClN2O+ 27 219.032 -0.87
219.0437 C5[13]CH9F3O5+ 1 219.0436 0.77
220.0176 C3H5F3N3O5+ 30 220.0176 0.02
220.0351 C10[13]CH8ClN2O+ 1 220.0359 -3.28
221.0285 C11H8[37]ClN2O+ 1 221.0296 -4.85
221.0484 C11H8FNO3+ 27 221.0483 0.38
222.031 C9H5FN3O3+ 31 222.0309 0.21
223.0151 C11H8ClO3+ 33 223.0156 -2.57
224.0186 C10[13]CH8ClO3+ 1 224.0196 -4.07
225.0129 C11H8[37]ClO3+ 1 225.0132 -1.49
225.0313 C6H9ClFN3O3+ 33 225.0311 0.69
226.0267 C10H9ClNO3+ 33 226.0265 0.52
227.0288 C6H9[37]ClFN3O3+ 1 227.0287 0.31
230.9957 C11H4ClN2O2+ 28 230.9956 0.43
231.0332 C9H9ClFN2O2+ 30 231.0331 0.46
232.993 C11H4[37]ClN2O2+ 1 232.9932 -0.75
235.0264 C11H8ClN2O2+ 29 235.0269 -1.94
237.0244 C11H8[37]ClN2O2+ 1 237.0245 -0.25
249.0427 C12H10ClN2O2+ 32 249.0425 0.5
250.0456 C11[13]CH10ClN2O2+ 1 250.0464 -3.19
251.0397 C12H10[37]ClN2O2+ 1 251.0401 -1.89
252.0427 C7H8F2N3O5+ 35 252.0427 0.16
263.0216 C12H8ClN2O3+ 32 263.0218 -0.59
264.0249 C11[13]CH8ClN2O3+ 1 264.0257 -2.94
265.0202 C12H8[37]ClN2O3+ 1 265.0194 3.08
265.0365 C12H10ClN2O3+ 33 265.0374 -3.4
267.0353 C12H10[37]ClN2O3+ 1 267.035 0.99
267.0511 C9H14ClNO6+ 34 267.0504 2.38
269.0479 C9H14[37]ClNO6+ 1 269.048 -0.5
280.0429 C10H9F3NO5+ 36 280.0427 0.5
291.0588 C11H10F3N2O4+ 39 291.0587 0.32
293.0329 C13H10ClN2O4+ 37 293.0324 1.82
294.0348 C12[13]CH10ClN2O4+ 1 294.0363 -4.88
295.0291 C13H10[37]ClN2O4+ 1 295.03 -2.75
325.0589 C15H11ClF3N3+ 41 325.0588 0.28
452.0626 C20H14ClF3N3O4+ 10 452.0619 1.34
454.0761 C17H18ClF3N2O7+ 9 454.0749 2.62
484.0839 C21H18ClF3N3O5+ 2 484.0882 -8.84
496.0499 C21H14ClF3N3O6+ 2 496.0518 -3.8
496.0584 C21H14ClF3N3O6+ 2 496.0518 13.36
498.0575 C22H16ClF3NO7+ 2 498.0562 2.64
528.0832 C22H18ClF3N3O7+ 1 528.078 9.93
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
45.0333 956 7
56.0128 30508 237
57.0162 972 7
75.0436 2404 18
104.0495 720 5
128.0606 948 7
132.0434 2356 18
134.0218 1332 10
146.0333 916 7
149.0137 1072 8
150.0092 24540 191
150.0534 1372 10
151.0128 2224 17
152.0067 8464 65
153.0103 676 5
155.0592 2040 15
160.0493 5148 40
161.0515 1100 8
162.0093 6660 51
163.0106 800 6
163.0296 2532 19
164.0058 1944 15
164.0245 1664 12
165.0286 1628 12
166.0222 728 5
167.025 1916 14
168.0203 49628 386
169.0236 4240 33
170.0173 15892 123
171.0208 960 7
176.0255 1068 8
177.0087 648 5
177.0322 1160 9
178.0043 1772 13
178.0402 1220 9
179.0255 4420 34
180.0205 3648 28
181.0214 1272 9
182.0167 748 5
189.0209 11060 86
190.0048 38212 297
190.0469 6720 52
191.0123 3448 26
192.0017 9800 76
192.0209 1328 10
193.0051 1012 7
194.0369 1544 12
195.0208 6384 49
196.0157 7292 56
197.0167 2276 17
197.0454 736 5
198.0124 1572 12
203.0185 106412 829
204.0207 7160 55
205.011 860 6
205.0221 1028 8
205.0519 712 5
206.0065 1024 7
206.0353 1184 9
207.0225 4900 38
208.0154 6236 48
209.0177 2324 18
210.0125 1564 12
214.072 3248 25
215.0407 2192 17
215.0769 656 5
216.0257 676 5
217.0157 21736 169
218.0422 128156 999
219.0133 5152 40
219.0318 14804 115
219.0437 13736 107
220.0176 924 7
220.0351 1908 14
221.0285 4100 31
221.0484 1592 12
222.031 1608 12
223.0151 18700 145
224.0186 2416 18
225.0129 5700 44
225.0313 1808 14
226.0267 1368 10
227.0288 784 6
230.9957 3636 28
231.0332 788 6
232.993 1088 8
235.0264 2776 21
237.0244 1028 8
249.0427 45204 352
250.0456 5256 40
251.0397 12304 95
252.0427 1348 10
263.0216 14408 112
264.0249 2004 15
265.0202 3680 28
265.0365 2120 16
267.0353 1024 7
267.0511 1776 13
269.0479 696 5
280.0429 672 5
291.0588 996 7
293.0329 8996 70
294.0348 1900 14
295.0291 2956 23
325.0589 1120 8
452.0626 688 5
454.0761 700 5
484.0839 760 5
496.0499 732 5
496.0584 808 6
498.0575 700 5
528.0832 736 5
//
