ACCESSION: MSBNK-LCSB-LU122603
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1226
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9859
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9856
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 527.0707
CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=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$LINK: CHEMSPIDER
96889
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.917 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 528.078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5046305
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udi-2960000000-01517c14b4ddcc44a151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 -0.06
58.0287 C2H4NO+ 1 58.0287 -1.22
68.9947 CF3+ 1 68.9947 0.1
69.9923 C2NO2+ 1 69.9924 -1.05
74.0599 C3H8NO+ 2 74.06 -1.88
75.044 C3H7O2+ 2 75.0441 -0.26
81.0147 C2H3F2O+ 2 81.0146 0.13
86.0236 C3H4NO2+ 3 86.0237 -0.46
88.0393 C3H6NO2+ 3 88.0393 -0.41
89.0385 C7H5+ 3 89.0386 -0.47
90.0338 C6H4N+ 2 90.0338 -0.75
95.0491 C6H7O+ 5 95.0491 -0.29
96.0443 C5H6NO+ 3 96.0444 -1.42
102.0464 C8H6+ 4 102.0464 0.46
102.0549 C4H8NO2+ 3 102.055 -0.82
104.0494 C7H6N+ 3 104.0495 -0.33
105.0448 C6H5N2+ 3 105.0447 0.83
109.0448 C7H6F+ 3 109.0448 -0.16
111.024 C6H4FO+ 6 111.0241 -0.41
115.0542 C9H7+ 6 115.0542 -0.19
116.062 C9H8+ 6 116.0621 -0.09
122.9995 C7H4Cl+ 5 122.9996 -0.63
125.0151 C2H5ClFN3+ 6 125.0151 0.06
126.0465 C10H6+ 6 126.0464 1.17
131.0494 C9H7O+ 8 131.0491 1.72
132.0444 C8H6NO+ 5 132.0444 0.01
134.0237 C7H4NO2+ 5 134.0237 0.35
137.0153 C8H6Cl+ 8 137.0153 0.63
139.0309 C8H8Cl+ 8 139.0309 0.11
140.0493 C10H6N+ 7 140.0495 -1.21
141.0572 C10H7N+ 7 141.0573 -0.74
142.0651 C10H8N+ 6 142.0651 -0.18
143.0732 C10H9N+ 7 143.073 1.55
145.0647 C10H9O+ 9 145.0648 -0.6
146.035 C7H4N3O+ 9 146.0349 0.73
149.0153 C9H6Cl+ 9 149.0153 -0.02
150.0105 C8H5ClN+ 11 150.0105 0.12
150.055 C8H8NO2+ 6 150.055 0.2
151.0308 C9H8Cl+ 9 151.0309 -0.38
154.0398 C9H4N3+ 10 154.04 -1
155.0603 C10H7N2+ 8 155.0604 -0.6
156.0683 C10H8N2+ 9 156.0682 0.41
160.0505 C8H6N3O+ 10 160.0505 -0.31
162.0105 C9H5ClN+ 13 162.0105 -0.23
162.9942 CH4ClF2N3O2+ 9 162.9955 -7.65
163.0057 C8H4ClN2+ 10 163.0058 -0.38
163.0184 C9H6ClN+ 13 163.0183 0.35
163.0307 C5H7ClFN3+ 9 163.0307 0.25
164.0023 C9H5ClO+ 11 164.0023 -0.07
164.0261 C9H7ClN+ 13 164.0262 -0.57
165.0339 C9H8ClN+ 13 165.034 -0.45
166.0055 C8H5ClNO+ 12 166.0054 0.45
167.0258 C9H8ClO+ 11 167.0258 -0.19
168.021 C8H7ClNO+ 12 168.0211 -0.25
169.0761 C11H9N2+ 9 169.076 0.23
175.0054 ClF2H8NO5+ 12 175.0054 0.15
176.0025 C10H5ClO+ 11 176.0023 0.8
176.0263 C10H7ClN+ 13 176.0262 1.03
177.0101 C10H6ClO+ 11 177.0102 -0.22
177.0207 C3H7F2O6+ 14 177.0205 0.78
177.0339 C10H8ClN+ 14 177.034 -0.17
179.0258 C10H8ClO+ 11 179.0258 -0.19
180.021 C9H7ClNO+ 14 180.0211 -0.24
182.0367 C9H9ClNO+ 14 182.0367 0.05
182.0466 C2H12ClFN2O4+ 10 182.0464 1.27
189.0214 C10H6ClN2+ 13 189.0214 -0.02
190.0054 C10H5ClNO+ 15 190.0054 -0.29
190.0473 C8H7F3NO+ 12 190.0474 -0.53
191.0369 C10H8ClN2+ 13 191.0371 -0.7
192.0207 CH11ClF2O6+ 16 192.0207 0.3
194.0367 C10H9ClNO+ 16 194.0367 -0.2
195.0208 C10H8ClO2+ 15 195.0207 0.09
203.0188 C8H4F3NO2+ 14 203.0189 -0.32
204.0085 C10H5ClN2O+ 14 204.0085 -0.17
207.021 C6H5F2N2O4+ 17 207.0212 -1.1
207.0321 C10H8ClN2O+ 14 207.032 0.43
208.0159 C10H7ClNO2+ 19 208.016 -0.26
215.0427 C9H6F3N2O+ 13 215.0427 -0.09
217.0162 C11H6ClN2O+ 16 217.0163 -0.46
218.0422 C9H7F3NO2+ 15 218.0423 -0.47
219.032 C11H8ClN2O+ 16 219.032 0.09
221.0477 C11H10ClN2O+ 18 221.0476 0.56
223.0156 C11H8ClO3+ 20 223.0156 -0.3
225.0309 C6H9ClFN3O3+ 21 225.0311 -0.98
230.9955 C11H4ClN2O2+ 17 230.9956 -0.3
231.0319 C12H8ClN2O+ 19 231.032 -0.2
235.0267 C11H8ClN2O2+ 18 235.0269 -0.71
249.0425 C12H10ClN2O2+ 19 249.0425 -0.23
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
56.0131 648151.2 414
58.0287 13682.7 8
68.9947 4220.4 2
69.9923 4796.8 3
74.0599 4003.5 2
75.044 43077.3 27
81.0147 16447.2 10
86.0236 7883.9 5
88.0393 4887.3 3
89.0385 3591 2
90.0338 11852.2 7
95.0491 5758.7 3
96.0443 3026.3 1
102.0464 3743.3 2
102.0549 4931.9 3
104.0494 112946.1 72
105.0448 4614.9 2
109.0448 3710.7 2
111.024 3187.5 2
115.0542 13339.3 8
116.062 10274.9 6
122.9995 9142.1 5
125.0151 4731.7 3
126.0465 4205.1 2
131.0494 2765 1
132.0444 91027.7 58
134.0237 23799.1 15
137.0153 29024.6 18
139.0309 3343.9 2
140.0493 5500.9 3
141.0572 8662.3 5
142.0651 16276.6 10
143.0732 7060.6 4
145.0647 4322.6 2
146.035 12636.2 8
149.0153 49850.1 31
150.0105 175312 112
150.055 33597 21
151.0308 8528.6 5
154.0398 2790.4 1
155.0603 64758 41
156.0683 8374.6 5
160.0505 65271.5 41
162.0105 375752.9 240
162.9942 3561.3 2
163.0057 9849.2 6
163.0184 6297.7 4
163.0307 36235.3 23
164.0023 4529.6 2
164.0261 55403.4 35
165.0339 20139.6 12
166.0055 7328.1 4
167.0258 89351.1 57
168.021 680912.8 435
169.0761 3988.7 2
175.0054 6833.1 4
176.0025 12952 8
176.0263 12697.7 8
177.0101 24388.2 15
177.0207 4037.2 2
177.0339 49893.5 31
179.0258 98903.4 63
180.021 100567.9 64
182.0367 41833.8 26
182.0466 5253.1 3
189.0214 202982.4 129
190.0054 462427.4 295
190.0473 90920.3 58
191.0369 8083.8 5
192.0207 20133 12
194.0367 47437.9 30
195.0208 150611.5 96
203.0188 1562394.1 999
204.0085 63883.3 40
207.021 62126.8 39
207.0321 12022.8 7
208.0159 84663.7 54
215.0427 27078.4 17
217.0162 152107.5 97
218.0422 147309.7 94
219.032 106711.7 68
221.0477 4165.8 2
223.0156 34670.8 22
225.0309 3648.8 2
230.9955 17001.3 10
231.0319 3708.7 2
235.0267 6177.3 3
249.0425 10055.2 6
//
