ACCESSION: MSBNK-LCSB-LU122606
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 90; 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 9824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9821
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 4686261.59375
MS$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$SPLASH: splash10-0a59-2900000000-247d1a04da50b3617740
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.75
53.0022 C3HO+ 2 53.0022 0.2
53.0386 C4H5+ 1 53.0386 0.48
56.0131 C2H2NO+ 1 56.0131 0.07
58.0287 C2H4NO+ 1 58.0287 -0.23
63.0229 C5H3+ 2 63.0229 -0.5
65.0385 C5H5+ 2 65.0386 -0.45
68.9946 CF3+ 1 68.9947 -0.34
69.9924 C2NO2+ 1 69.9924 0.26
75.0229 C6H3+ 2 75.0229 -0.62
75.0441 C3H7O2+ 2 75.0441 -0.06
77.0021 C5HO+ 3 77.0022 -0.61
77.0385 C6H5+ 2 77.0386 -0.62
78.0338 C5H4N+ 1 78.0338 -0.41
81.0149 C2H3F2O+ 1 81.0146 2.58
81.0335 C5H5O+ 4 81.0335 0.15
83.0292 C5H4F+ 3 83.0292 0
89.0386 C7H5+ 3 89.0386 -0.04
90.0338 C6H4N+ 2 90.0338 0.01
91.0542 C7H7+ 3 91.0542 -0.33
93.0574 C6H7N+ 2 93.0573 1.06
94.0413 C6H6O+ 5 94.0413 0
95.0492 C6H7O+ 5 95.0491 0.11
96.0444 C5H6NO+ 3 96.0444 -0.39
97.0449 C6H6F+ 3 97.0448 0.62
98.9996 C5H4Cl+ 5 98.9996 -0.26
100.0182 C7H2N+ 2 100.0182 0.19
102.0338 C7H4N+ 3 102.0338 -0.56
102.0464 C8H6+ 4 102.0464 -0.07
103.0541 C8H7+ 4 103.0542 -0.77
104.0494 C7H6N+ 3 104.0495 -0.48
105.0447 C6H5N2+ 3 105.0447 -0.12
105.0574 C7H7N+ 3 105.0573 1.38
106.0287 C6H4NO+ 4 106.0287 -0.02
109.0449 C7H6F+ 4 109.0448 1.1
113.0386 C9H5+ 6 113.0386 0.61
114.0338 C8H4N+ 4 114.0338 0
115.0418 C8H5N+ 3 115.0417 1.69
115.0542 C9H7+ 6 115.0542 0.08
116.0494 C8H6N+ 4 116.0495 -0.72
116.062 C9H8+ 6 116.0621 -0.28
117.0572 C8H7N+ 4 117.0573 -1
122.9996 C7H4Cl+ 5 122.9996 -0.13
123.035 C6H4FN2+ 3 123.0353 -2.25
123.9951 C6H3ClN+ 7 123.9949 1.64
124.0074 C7H5Cl+ 6 124.0074 -0.6
125.0152 C2H5ClFN3+ 6 125.0151 0.79
126.0339 C9H4N+ 6 126.0338 0.28
126.0464 C10H6+ 6 126.0464 -0.41
127.0417 C9H5N+ 6 127.0417 0.01
128.0496 C9H6N+ 6 128.0495 0.92
128.062 C10H8+ 6 128.0621 -0.29
129.0447 C8H5N2+ 5 129.0447 -0.34
129.0573 C9H7N+ 6 129.0573 0.35
130.0652 C9H8N+ 6 130.0651 0.72
131.0492 C9H7O+ 8 131.0491 0.09
132.0443 C8H6NO+ 5 132.0444 -0.33
132.057 C9H8O+ 8 132.057 0.57
133.0394 C7H5N2O+ 6 133.0396 -1.78
134.0236 C7H4NO2+ 5 134.0237 -0.11
134.9996 C8H4Cl+ 7 134.9996 0.14
136.0075 C8H5Cl+ 8 136.0074 0.16
137.0152 C8H6Cl+ 8 137.0153 -0.71
137.0272 C7H4FNO+ 6 137.0271 0.38
139.0308 C3H7ClFN3+ 8 139.0307 0.56
140.0495 C10H6N+ 6 140.0495 -0.01
141.0444 F2H9NO5+ 7 141.0443 0.45
142.041 C5H5FN3O+ 9 142.0411 -1.1
142.0651 C10H8N+ 6 142.0651 0.03
144.0443 C9H6NO+ 8 144.0444 -0.5
146.06 C9H8NO+ 8 146.06 -0.56
146.9996 C9H4Cl+ 8 146.9996 -0.17
147.029 C6H4F3N+ 7 147.029 -0.35
149.0153 C9H6Cl+ 8 149.0153 0.29
150.0105 C8H5ClN+ 11 150.0105 0.02
151.0183 C8H6ClN+ 11 151.0183 0.04
152.0023 C8H5ClO+ 10 152.0023 -0.2
153.0102 C8H6ClO+ 11 153.0102 0.42
154.04 C9H4N3+ 11 154.04 -0.11
155.0603 C10H7N2+ 8 155.0604 -0.4
161.0026 C9H4ClN+ 12 161.0027 -0.44
162.0105 C9H5ClN+ 13 162.0105 -0.14
162.9942 CH4ClF2N3O2+ 9 162.9955 -7.56
163.0058 C8H4ClN2+ 10 163.0058 -0.01
164.0023 C9H5ClO+ 11 164.0023 -0.07
164.0261 C9H7ClN+ 13 164.0262 -0.38
165.0341 C9H8ClN+ 13 165.034 0.47
167.0258 C9H8ClO+ 11 167.0258 -0.01
168.0211 C8H7ClNO+ 12 168.0211 -0.07
169.0759 C11H9N2+ 9 169.076 -0.58
175.0054 ClF2H8NO5+ 13 175.0054 0.5
175.024 C7H4F3NO+ 11 175.0239 0.55
175.0385 C5H6FN3O3+ 12 175.0388 -1.39
176.0027 C5H2F2N2O3+ 11 176.0028 -0.66
176.0135 C9H5ClN2+ 13 176.0136 -0.6
176.026 C10H7ClN+ 14 176.0262 -0.96
177.0339 C10H8ClN+ 14 177.034 -0.6
180.021 C9H7ClNO+ 14 180.0211 -0.15
190.0473 C7H10O6+ 12 190.0472 0.47
194.0368 C10H9ClNO+ 15 194.0367 0.35
203.0188 C8H4F3NO2+ 14 203.0189 -0.25
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
51.023 9037.4 11
53.0022 4280.2 5
53.0386 28632.2 36
56.0131 442610.1 564
58.0287 5171.7 6
63.0229 20744.9 26
65.0385 10360.3 13
68.9946 123929.4 158
69.9924 13849.2 17
75.0229 46166.5 58
75.0441 9896.7 12
77.0021 21799.4 27
77.0385 18409.6 23
78.0338 106330.4 135
81.0149 3954.5 5
81.0335 8020.4 10
83.0292 15720 20
89.0386 48372.1 61
90.0338 31365.7 39
91.0542 7042.8 8
93.0574 6801.5 8
94.0413 3037.2 3
95.0492 87242.4 111
96.0444 43325.7 55
97.0449 4350.3 5
98.9996 10652.2 13
100.0182 22408.1 28
102.0338 12671.5 16
102.0464 49324.9 62
103.0541 9670.7 12
104.0494 63495.6 80
105.0447 39255.3 50
105.0574 4441 5
106.0287 464041.1 591
109.0449 8636.5 11
113.0386 50927 64
114.0338 79827.6 101
115.0418 22302.5 28
115.0542 197032.2 251
116.0494 15538.5 19
116.062 51145.9 65
117.0572 3996.6 5
122.9996 237597.6 302
123.035 16137.5 20
123.9951 12271 15
124.0074 28434.5 36
125.0152 10022.8 12
126.0339 60611.4 77
126.0464 54987 70
127.0417 349529.5 445
128.0496 25730.4 32
128.062 101150.2 128
129.0447 24630.5 31
129.0573 5432.5 6
130.0652 8501.3 10
131.0492 4234.6 5
132.0443 29029.9 37
132.057 18915.7 24
133.0394 5013.1 6
134.0236 783517.4 999
134.9996 10020 12
136.0075 77194.6 98
137.0152 20183.5 25
137.0272 2939.6 3
139.0308 3882.5 4
140.0495 23540.4 30
141.0444 5506.9 7
142.041 3214.9 4
142.0651 35978.9 45
144.0443 41352.8 52
146.06 8763.4 11
146.9996 31087.4 39
147.029 22677.1 28
149.0153 146497.6 186
150.0105 180765.5 230
151.0183 11652.6 14
152.0023 125675.2 160
153.0102 8107.6 10
154.04 130034 165
155.0603 54019.8 68
161.0026 46070.4 58
162.0105 172208.8 219
162.9942 6094.1 7
163.0058 52108.2 66
164.0023 34672.3 44
164.0261 23104.2 29
165.0341 5484.5 6
167.0258 36519.5 46
168.0211 184014.4 234
169.0759 3912.2 4
175.0054 9629.1 12
175.024 46439.3 59
175.0385 14898.6 18
176.0027 2665.2 3
176.0135 14001.2 17
176.026 26113.9 33
177.0339 7969.8 10
180.021 47247.9 60
190.0473 7501.9 9
194.0368 8173.5 10
203.0188 180112 229
//
