ACCESSION: MSBNK-LCSB-LU122604
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 60; 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 9846
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9844
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5874852.75
MS$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$SPLASH: splash10-0udi-1930000000-745c44f501b6ffdd5cdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.002 C3HO+ 2 53.0022 -3.11
53.0386 C4H5+ 1 53.0386 0.91
56.0131 C2H2NO+ 1 56.0131 0.28
58.0288 C2H4NO+ 1 58.0287 1.02
63.0229 C5H3+ 2 63.0229 0.23
68.9947 CF3+ 1 68.9947 0.1
69.9924 C2NO2+ 1 69.9924 -0.06
74.0602 C3H8NO+ 3 74.06 2.55
75.023 C6H3+ 3 75.0229 0.4
75.044 C3H7O2+ 2 75.0441 -0.16
77.0386 C6H5+ 3 77.0386 0.86
78.0338 C5H4N+ 2 78.0338 -0.22
81.0146 C2H3F2O+ 2 81.0146 -0.15
81.0336 C5H5O+ 4 81.0335 1.18
83.0292 C5H4F+ 3 83.0292 1.01
86.0237 C3H4NO2+ 3 86.0237 0.25
89.0387 C7H5+ 3 89.0386 1.33
90.0338 C6H4N+ 2 90.0338 0.1
95.0492 C6H7O+ 5 95.0491 0.43
96.0445 C5H6NO+ 3 96.0444 0.96
102.0463 C8H6+ 4 102.0464 -0.81
103.0542 C8H7+ 4 103.0542 -0.55
104.0495 C7H6N+ 3 104.0495 -0.04
105.0448 C6H5N2+ 3 105.0447 0.76
106.0288 C6H4NO+ 4 106.0287 0.77
109.0449 C7H6F+ 4 109.0448 1.24
111.0242 C6H4FO+ 7 111.0241 1.58
113.0389 C9H5+ 6 113.0386 2.97
114.0339 C8H4N+ 4 114.0338 0.8
115.0543 C9H7+ 6 115.0542 0.21
116.0497 C8H6N+ 4 116.0495 1.58
116.0621 C9H8+ 6 116.0621 0.18
121.0522 C7H7NO+ 5 121.0522 0.11
122.9997 C7H4Cl+ 5 122.9996 0.55
123.0351 C6H4FN2+ 4 123.0353 -1.25
124.0075 C7H5Cl+ 5 124.0074 0.27
125.0153 C7H6Cl+ 5 125.0153 0.47
126.0339 C9H4N+ 6 126.0338 0.89
126.0464 C10H6+ 6 126.0464 0.2
127.0417 C9H5N+ 6 127.0417 0.13
128.0496 C9H6N+ 6 128.0495 1.16
128.062 C10H8+ 6 128.0621 -0.17
129.045 C8H5N2+ 5 129.0447 1.91
129.0571 C9H7N+ 6 129.0573 -1.3
130.0655 C9H8N+ 7 130.0651 2.72
132.0444 C8H6NO+ 5 132.0444 0.25
133.0394 C7H5N2O+ 6 133.0396 -1.89
134.0237 C7H4NO2+ 5 134.0237 0.01
137.0153 C8H6Cl+ 8 137.0153 0.18
139.0311 C8H8Cl+ 8 139.0309 1.32
140.0497 C10H6N+ 7 140.0495 1.41
141.0571 C10H7N+ 7 141.0573 -1.28
142.0409 C5H5FN3O+ 9 142.0411 -1.42
142.0652 C10H8N+ 6 142.0651 0.25
143.073 C10H9N+ 6 143.073 0.27
144.0445 C9H6NO+ 7 144.0444 0.45
145.0649 C10H9O+ 9 145.0648 0.87
146.0602 C9H8NO+ 8 146.06 0.9
146.9997 C9H4Cl+ 8 146.9996 0.98
148.0076 C9H5Cl+ 9 148.0074 1.2
149.0153 C9H6Cl+ 9 149.0153 0.39
150.0106 C8H5ClN+ 11 150.0105 0.32
151.0185 C8H6ClN+ 11 151.0183 1.15
151.0311 C9H8Cl+ 9 151.0309 1.03
152.0024 C8H5ClO+ 11 152.0023 0.3
153.0102 C8H6ClO+ 11 153.0102 0.22
153.0449 C10H5N2+ 8 153.0447 0.95
153.0574 C11H7N+ 9 153.0573 0.43
154.0399 C9H4N3+ 10 154.04 -0.4
155.0604 C10H7N2+ 9 155.0604 0.09
156.0684 C10H8N2+ 8 156.0682 1.09
157.0289 C7H8ClNO+ 10 157.0289 0.31
160.0505 C8H6N3O+ 10 160.0505 0.07
161.0154 C10H6Cl+ 10 161.0153 0.67
162.0105 C9H5ClN+ 13 162.0105 0.14
162.9946 CH4ClF2N3O2+ 10 162.9955 -5.31
163.0059 C8H4ClN2+ 10 163.0058 1.21
163.0185 C9H6ClN+ 13 163.0183 0.82
163.0305 C5H7ClFN3+ 9 163.0307 -0.97
164.0024 C9H5ClO+ 11 164.0023 0.58
164.0261 C9H7ClN+ 13 164.0262 -0.57
165.0099 C4H5ClFN3O+ 10 165.01 -0.69
165.034 C9H8ClN+ 13 165.034 0.38
166.0056 C8H5ClNO+ 12 166.0054 0.81
166.0181 C9H7ClO+ 11 166.018 0.71
167.0259 C9H8ClO+ 11 167.0258 0.35
168.0211 C8H7ClNO+ 12 168.0211 0.2
175.0056 C9H4ClN2+ 13 175.0058 -0.71
175.0241 C7H4F3NO+ 11 175.0239 0.64
176.0029 C5H2F2N2O3+ 11 176.0028 0.55
176.0135 C9H5ClN2+ 13 176.0136 -0.25
177.0103 C10H6ClO+ 11 177.0102 0.9
177.0204 C3H7F2O6+ 13 177.0205 -0.6
177.0339 C10H8ClN+ 14 177.034 -0.17
178.0056 C9H5ClNO+ 13 178.0054 0.84
179.0258 C10H8ClO+ 11 179.0258 -0.02
179.9972 C9H5ClO2+ 13 179.9973 -0.12
180.0211 C9H7ClNO+ 14 180.0211 0.02
182.0369 C9H9ClNO+ 13 182.0367 1.14
182.0463 C2H12ClFN2O4+ 8 182.0464 -0.49
189.0214 C10H6ClN2+ 13 189.0214 0.22
190.0054 C10H5ClNO+ 14 190.0054 -0.13
190.0474 C8H7F3NO+ 12 190.0474 -0.05
194.0369 C10H9ClNO+ 15 194.0367 0.82
195.0208 C10H8ClO2+ 15 195.0207 0.17
199.0501 C11H7N2O2+ 14 199.0502 -0.52
203.0189 C8H4F3NO2+ 14 203.0189 0.21
204.0085 C10H5ClN2O+ 14 204.0085 0.2
207.0213 C6H5F2N2O4+ 19 207.0212 0.3
208.0159 C10H7ClNO2+ 19 208.016 -0.18
217.0165 C11H6ClN2O+ 16 217.0163 0.67
218.0424 C9H7F3NO2+ 14 218.0423 0.16
219.032 C11H8ClN2O+ 16 219.032 0.23
230.0058 C9H3F3NO3+ 15 230.006 -0.76
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
53.002 3076.5 2
53.0386 11541.4 8
56.0131 576296.6 401
58.0288 10740.9 7
63.0229 5487.5 3
68.9947 12712.6 8
69.9924 15308.1 10
74.0602 4125.3 2
75.023 7001.9 4
75.044 28908.6 20
77.0386 3505.7 2
78.0338 5562.9 3
81.0146 8833 6
81.0336 6900.8 4
83.0292 7399.9 5
86.0237 5871.2 4
89.0387 9918.4 6
90.0338 25742.8 17
95.0492 31970.3 22
96.0445 10077.3 7
102.0463 12985.6 9
103.0542 3274 2
104.0495 164663.8 114
105.0448 14193.8 9
106.0288 21046.9 14
109.0449 7656.2 5
111.0242 3165.8 2
113.0389 9483.8 6
114.0339 10477.5 7
115.0543 56975.9 39
116.0497 3866.6 2
116.0621 42838.1 29
121.0522 3117.3 2
122.9997 35642.5 24
123.0351 5675.2 3
124.0075 6919.4 4
125.0153 6864.9 4
126.0339 8693.7 6
126.0464 25283.7 17
127.0417 125409.6 87
128.0496 9003.7 6
128.062 74466.1 51
129.045 3928.6 2
129.0571 5972.5 4
130.0655 3533.7 2
132.0444 78163.5 54
133.0394 4157.4 2
134.0237 304016 212
137.0153 38066.1 26
139.0311 8141.9 5
140.0497 10920.8 7
141.0571 18476.1 12
142.0409 3385.9 2
142.0652 47220.9 32
143.073 8711.6 6
144.0445 7226.3 5
145.0649 5833.3 4
146.0602 4852.2 3
146.9997 7977.9 5
148.0076 3911.7 2
149.0153 133372.1 93
150.0106 201343.3 140
151.0185 8991.1 6
151.0311 5774.4 4
152.0024 47401 33
153.0102 3348.9 2
153.0449 4599.3 3
153.0574 4933.9 3
154.0399 27302.3 19
155.0604 82256.3 57
156.0684 9639.8 6
157.0289 4584.2 3
160.0505 11922.3 8
161.0154 11410.9 7
162.0105 656811.3 458
162.9946 7004.3 4
163.0059 21453.3 14
163.0185 10975.9 7
163.0305 15567.2 10
164.0024 28442.1 19
164.0261 46762.6 32
165.0099 3616.3 2
165.034 28939.7 20
166.0056 22109.3 15
166.0181 6244.4 4
167.0259 126740.4 88
168.0211 554628.4 386
175.0056 17237.8 12
175.0241 34665.6 24
176.0029 13104.8 9
176.0135 14300.7 9
177.0103 17936.4 12
177.0204 2942.6 2
177.0339 50047.4 34
178.0056 7387.5 5
179.0258 84655.1 59
179.9972 11012.8 7
180.0211 133894.3 93
182.0369 23928.2 16
182.0463 5580.7 3
189.0214 134620.4 93
190.0054 117379.7 81
190.0474 86478.2 60
194.0369 29786.4 20
195.0208 51601.8 35
199.0501 6932.2 4
203.0189 1432574.1 999
204.0085 54202.1 37
207.0213 13723.3 9
208.0159 25366.2 17
217.0165 26017.1 18
218.0424 5951.7 4
219.032 15646.8 10
230.0058 3239 2
//
