ACCESSION: MSBNK-LCSB-LU122605
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 75; 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 9833
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9832
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4896397.5
MS$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$SPLASH: splash10-0zgi-1910000000-538c0bf68c185c59ebe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.27
53.0386 C4H5+ 1 53.0386 0.04
56.0131 C2H2NO+ 1 56.0131 0.41
58.0288 C2H4NO+ 1 58.0287 0.95
63.0229 C5H3+ 2 63.0229 -0.25
65.0386 C5H5+ 2 65.0386 -0.1
68.9946 CF3+ 1 68.9947 -0.45
69.9923 C2NO2+ 1 69.9924 -0.17
75.0229 C6H3+ 2 75.0229 -0.72
75.044 C3H7O2+ 2 75.0441 -0.87
77.0022 C5HO+ 4 77.0022 0.38
77.0385 C6H5+ 2 77.0386 -1.22
78.0339 C5H4N+ 2 78.0338 0.37
81.0147 C2H3F2O+ 2 81.0146 0.04
81.0335 C5H5O+ 4 81.0335 0.33
83.0292 C5H4F+ 3 83.0292 0.92
89.0386 C7H5+ 3 89.0386 0.22
90.0338 C6H4N+ 2 90.0338 -0.16
91.0544 C7H7+ 3 91.0542 1.51
93.0573 C6H7N+ 2 93.0573 0.33
94.0415 C6H6O+ 4 94.0413 1.94
95.0492 C6H7O+ 5 95.0491 0.59
96.0445 C5H6NO+ 3 96.0444 1.12
97.0449 C6H6F+ 3 97.0448 1.01
98.9997 C5H4Cl+ 5 98.9996 0.74
100.0182 C7H2N+ 2 100.0182 0.04
102.0339 C7H4N+ 2 102.0338 0.34
102.0464 C8H6+ 4 102.0464 0.38
103.0542 C8H7+ 4 103.0542 -0.03
104.0495 C7H6N+ 3 104.0495 0.04
105.0448 C6H5N2+ 3 105.0447 0.97
105.0575 C7H7N+ 3 105.0573 2.11
106.0288 C6H4NO+ 4 106.0287 0.27
109.0448 C7H6F+ 3 109.0448 -0.44
113.0387 C9H5+ 6 113.0386 1.35
114.0339 C8H4N+ 4 114.0338 0.47
115.0417 C8H5N+ 4 115.0417 0.23
115.0543 C9H7+ 6 115.0542 0.48
116.0496 C8H6N+ 4 116.0495 0.66
116.0621 C9H8+ 6 116.0621 0.24
117.0574 C8H7N+ 4 117.0573 0.49
121.0523 C7H7NO+ 5 121.0522 0.99
122.9996 C7H4Cl+ 5 122.9996 0.18
123.0353 C6H4FN2+ 5 123.0353 -0.01
123.995 C6H3ClN+ 7 123.9949 1.33
124.0075 C7H5Cl+ 5 124.0074 0.51
125.0153 C7H6Cl+ 6 125.0153 0.35
126.0339 C9H4N+ 6 126.0338 0.46
126.0464 C10H6+ 6 126.0464 -0.28
127.0417 C9H5N+ 6 127.0417 0.25
128.0497 C9H6N+ 6 128.0495 2.12
128.0621 C10H8+ 6 128.0621 0.31
129.0447 C8H5N2+ 5 129.0447 -0.22
129.0572 C9H7N+ 6 129.0573 -1.07
130.0654 C9H8N+ 6 130.0651 2.25
131.0491 C9H7O+ 8 131.0491 -0.26
132.0444 C8H6NO+ 5 132.0444 -0.22
132.0569 C9H8O+ 8 132.057 -0.24
133.0396 C7H5N2O+ 6 133.0396 -0.29
134.0237 C7H4NO2+ 5 134.0237 0.12
134.9998 C8H4Cl+ 7 134.9996 1.61
136.0075 C8H5Cl+ 8 136.0074 0.27
137.0153 C8H6Cl+ 8 137.0153 0.07
137.0273 C7H4FNO+ 6 137.0271 0.83
139.0308 C3H7ClFN3+ 8 139.0307 0.67
140.0496 C10H6N+ 6 140.0495 0.86
141.0445 F2H9NO5+ 8 141.0443 0.88
141.0572 C10H7N+ 7 141.0573 -0.96
142.0652 C10H8N+ 6 142.0651 0.46
143.0732 C10H9N+ 7 143.073 1.65
144.0445 C9H6NO+ 8 144.0444 0.98
145.065 C10H9O+ 9 145.0648 1.19
146.9997 C9H4Cl+ 8 146.9996 0.77
147.0291 C6H4F3N+ 6 147.029 0.17
148.0076 C9H5Cl+ 9 148.0074 0.99
149.0153 C9H6Cl+ 8 149.0153 0.29
150.0105 C8H5ClN+ 10 150.0105 0.22
151.0184 C8H6ClN+ 12 151.0183 0.24
152.0024 C8H5ClO+ 11 152.0023 0.3
153.0104 C8H6ClO+ 10 153.0102 1.41
153.0448 C10H5N2+ 9 153.0447 0.45
153.0572 C11H7N+ 8 153.0573 -0.86
154.04 C9H4N3+ 11 154.04 0.49
155.0604 C10H7N2+ 9 155.0604 0.09
156.068 C10H8N2+ 8 156.0682 -1.06
157.0287 C7H8ClNO+ 9 157.0289 -1.05
161.0026 C9H4ClN+ 12 161.0027 -0.26
162.0105 C9H5ClN+ 13 162.0105 0.24
162.9943 CH4ClF2N3O2+ 9 162.9955 -7.18
163.0057 C8H4ClN2+ 10 163.0058 -0.2
163.0182 C9H6ClN+ 13 163.0183 -0.87
163.0309 C10H8Cl+ 10 163.0309 -0.04
164.0023 C9H5ClO+ 11 164.0023 -0.25
164.026 C9H7ClN+ 13 164.0262 -0.85
165.0099 C4H5ClFN3O+ 10 165.01 -0.13
165.0341 C9H8ClN+ 13 165.034 0.66
166.0054 C8H5ClNO+ 12 166.0054 -0.29
166.0181 C9H7ClO+ 11 166.018 0.89
167.0259 C9H8ClO+ 11 167.0258 0.45
168.0211 C8H7ClNO+ 12 168.0211 0.11
169.076 C11H9N2+ 9 169.076 0.14
175.0057 C9H4ClN2+ 12 175.0058 -0.27
175.024 C7H4F3NO+ 11 175.0239 0.29
175.0387 C5H6FN3O3+ 13 175.0388 -0.35
176.0025 C10H5ClO+ 11 176.0023 0.89
176.0134 C9H5ClN2+ 13 176.0136 -0.86
177.0102 C10H6ClO+ 11 177.0102 0.38
177.0341 C10H8ClN+ 13 177.034 0.7
179.026 C10H8ClO+ 11 179.0258 1.18
179.9974 C9H5ClO2+ 13 179.9973 0.73
180.0211 C9H7ClNO+ 14 180.0211 0.02
182.0369 C9H9ClNO+ 13 182.0367 0.8
189.0213 C10H6ClN2+ 13 189.0214 -0.51
190.0055 C10H5ClNO+ 15 190.0054 0.51
190.0473 C7H10O6+ 12 190.0472 0.55
192.0207 CH11ClF2O6+ 16 192.0207 0.38
194.0368 C10H9ClNO+ 15 194.0367 0.19
195.0208 C10H8ClO2+ 15 195.0207 0.17
199.05 C11H7N2O2+ 14 199.0502 -0.9
203.0189 C8H4F3NO2+ 14 203.0189 0.28
204.0087 C10H5ClN2O+ 13 204.0085 0.95
208.0159 C10H7ClNO2+ 19 208.016 -0.62
215.0427 C9H6F3N2O+ 13 215.0427 0.05
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
51.023 3678.3 4
53.0386 21101.1 26
56.0131 486363.5 619
58.0288 8933.7 11
63.0229 8242.2 10
65.0386 4425.7 5
68.9946 54696.1 69
69.9923 11598.4 14
75.0229 17861.9 22
75.044 17844.2 22
77.0022 6873.4 8
77.0385 10354.7 13
78.0339 26397.9 33
81.0147 3927.2 5
81.0335 8891.6 11
83.0292 12092.3 15
89.0386 25947.3 33
90.0338 30391.2 38
91.0544 4378 5
93.0573 6979.3 8
94.0415 2942.7 3
95.0492 76151.9 97
96.0445 26348.7 33
97.0449 5087.6 6
98.9997 3828.8 4
100.0182 6264.3 7
102.0339 6280.4 8
102.0464 23303.2 29
103.0542 12937.3 16
104.0495 120027.9 152
105.0448 26012.9 33
105.0575 3934.1 5
106.0288 155413.4 197
109.0448 9431.4 12
113.0387 25630.9 32
114.0339 35761.1 45
115.0417 7477 9
115.0543 123743.1 157
116.0496 10068.8 12
116.0621 72950.9 92
117.0574 3884 4
121.0523 5800.7 7
122.9996 124395.4 158
123.0353 9166.6 11
123.995 3063.3 3
124.0075 17196.1 21
125.0153 11240.6 14
126.0339 30396.1 38
126.0464 47658.7 60
127.0417 300522.2 382
128.0497 17581.4 22
128.0621 85283.5 108
129.0447 7426.6 9
129.0572 5738.8 7
130.0654 7121.9 9
131.0491 3569.8 4
132.0444 47032.3 59
132.0569 5789.4 7
133.0396 5026.7 6
134.0237 784236.6 999
134.9998 7282.1 9
136.0075 38719.9 49
137.0153 32165.9 40
137.0273 6758.5 8
139.0308 7500.6 9
140.0496 13706.1 17
141.0445 7296 9
141.0572 19858.2 25
142.0652 52100.2 66
143.0732 6935.4 8
144.0445 26252 33
145.065 9742.3 12
146.9997 19438.7 24
147.0291 12398.8 15
148.0076 7540.9 9
149.0153 154559.5 196
150.0105 209003.2 266
151.0184 14453.3 18
152.0024 99496.6 126
153.0104 7628.2 9
153.0448 9443.3 12
153.0572 3864.7 4
154.04 88663.4 112
155.0604 64981.1 82
156.068 5043.6 6
157.0287 7239.5 9
161.0026 24553.6 31
162.0105 406539.2 517
162.9943 8790.9 11
163.0057 36680.3 46
163.0182 8599.6 10
163.0309 4174.5 5
164.0023 42751.5 54
164.026 33186.4 42
165.0099 5619.9 7
165.0341 10167.1 12
166.0054 19265.9 24
166.0181 7586.1 9
167.0259 81167.4 103
168.0211 363122.8 462
169.076 5036.6 6
175.0057 22603.9 28
175.024 68367.2 87
175.0387 10633.6 13
176.0025 7242.8 9
176.0134 20742.2 26
177.0102 6387.1 8
177.0341 22488.7 28
179.026 27863.7 35
179.9974 5011 6
180.0211 91065.8 116
182.0369 19656.2 25
189.0213 53366.7 67
190.0055 19147.3 24
190.0473 25774.8 32
192.0207 2866.9 3
194.0368 21013.2 26
195.0208 14551 18
199.05 4533.5 5
203.0189 685633.5 873
204.0087 21403.6 27
208.0159 3053.4 3
215.0427 3889.1 4
//
