ACCESSION: MSBNK-LCSB-LU122602
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 30; 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 9868
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9866
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 6176672.125
MS$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$SPLASH: splash10-014i-2790000000-23d1e59fa36bfc3b6497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.48
58.0288 C2H4NO+ 1 58.0287 0.43
68.9949 CF3+ 1 68.9947 3.31
74.06 C3H8NO+ 2 74.06 -1.06
75.0441 C3H7O2+ 2 75.0441 0.05
81.0146 C2H3F2O+ 2 81.0146 -0.15
88.0394 C3H6NO2+ 3 88.0393 1.58
102.055 C4H8NO2+ 3 102.055 0.67
104.0495 C7H6N+ 2 104.0495 0.48
128.0621 C10H8+ 6 128.0621 0.66
132.0444 C8H6NO+ 5 132.0444 0.25
137.0153 C8H6Cl+ 8 137.0153 0.18
146.035 C7H4N3O+ 9 146.0349 0.84
149.0153 C9H6Cl+ 9 149.0153 0.39
150.0106 C8H5ClN+ 11 150.0105 0.43
150.055 C8H8NO2+ 6 150.055 0.51
151.0308 C9H8Cl+ 9 151.0309 -0.59
155.0604 C10H7N2+ 9 155.0604 0.39
160.0506 C8H6N3O+ 10 160.0505 0.26
161.0155 C10H6Cl+ 9 161.0153 1.34
162.0105 C9H5ClN+ 13 162.0105 0.24
163.0308 C10H8Cl+ 10 163.0309 -0.42
164.0261 C9H7ClN+ 13 164.0262 -0.19
165.0339 C9H8ClN+ 13 165.034 -0.17
168.0211 C8H7ClNO+ 12 168.0211 0.39
169.0761 C11H9N2+ 9 169.076 0.69
176.0261 C10H7ClN+ 14 176.0262 -0.27
177.0338 C10H8ClN+ 14 177.034 -0.77
178.0054 C9H5ClNO+ 14 178.0054 -0.1
179.0258 C10H8ClO+ 11 179.0258 -0.02
180.0211 C9H7ClNO+ 13 180.0211 0.19
182.0368 C9H9ClNO+ 13 182.0367 0.47
182.0464 C2H12ClFN2O4+ 9 182.0464 0.09
189.0215 C10H6ClN2+ 13 189.0214 0.3
190.0055 C10H5ClNO+ 14 190.0054 0.27
190.0475 C8H7F3NO+ 13 190.0474 0.59
191.0371 C10H8ClN2+ 13 191.0371 0.26
194.0369 C10H9ClNO+ 15 194.0367 1.14
195.0208 C10H8ClO2+ 14 195.0207 0.48
196.0162 C9H7ClNO2+ 17 196.016 1.06
199.0503 C11H7N2O2+ 15 199.0502 0.63
203.0189 C8H4F3NO2+ 14 203.0189 0.36
204.0086 C10H5ClN2O+ 14 204.0085 0.35
207.032 C10H8ClN2O+ 14 207.032 0.35
208.0161 C10H7ClNO2+ 19 208.016 0.55
214.0737 ClF2H17N2O6+ 16 214.0738 -0.11
215.0428 C9H6F3N2O+ 13 215.0427 0.41
217.0164 C11H6ClN2O+ 16 217.0163 0.46
218.0424 C9H7F3NO2+ 14 218.0423 0.3
219.032 C11H8ClN2O+ 16 219.032 0.09
222.0316 C11H9ClNO2+ 21 222.0316 -0.22
223.0157 C11H8ClO3+ 20 223.0156 0.18
225.031 C6H9ClFN3O3+ 20 225.0311 -0.37
230.006 C9H3F3NO3+ 14 230.006 0.16
230.9957 C11H4ClN2O2+ 17 230.9956 0.56
231.0323 C12H8ClN2O+ 19 231.032 1.25
235.0269 C11H8ClN2O2+ 19 235.0269 0.13
249.0426 C12H10ClN2O2+ 19 249.0425 0.13
263.0218 C12H8ClN2O3+ 19 263.0218 -0.09
265.0373 C12H10ClN2O3+ 20 265.0374 -0.51
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
56.0131 750152.8 714
58.0288 10037.7 9
68.9949 2454.7 2
74.06 4583.1 4
75.0441 60636.4 57
81.0146 21780.4 20
88.0394 14027.8 13
102.055 10924.4 10
104.0495 24189.2 23
128.0621 3466.7 3
132.0444 24974.8 23
137.0153 20558.3 19
146.035 8488.8 8
149.0153 7193.7 6
150.0106 227522.3 216
150.055 35298.2 33
151.0308 4145.1 3
155.0604 44316.7 42
160.0506 66004 62
161.0155 5356.8 5
162.0105 42277.9 40
163.0308 31871.6 30
164.0261 37239.3 35
165.0339 9318.7 8
168.0211 870163.3 828
169.0761 4067.8 3
176.0261 8225.7 7
177.0338 11078.9 10
178.0054 6449.9 6
179.0258 33129.8 31
180.0211 44176.7 42
182.0368 49941.3 47
182.0464 4037.5 3
189.0215 183441.6 174
190.0055 647317.1 616
190.0475 57415.8 54
191.0371 5189.2 4
194.0369 24816.6 23
195.0208 96539.9 91
196.0162 29236.7 27
199.0503 13815.4 13
203.0189 690349.2 657
204.0086 29978.9 28
207.032 39351.6 37
208.0161 98609.6 93
214.0737 59327.3 56
215.0428 31524.3 30
217.0164 417234.7 397
218.0424 1049232.2 999
219.032 178674.8 170
222.0316 43901.5 41
223.0157 251791.2 239
225.031 25654.1 24
230.006 6200.8 5
230.9957 47476.5 45
231.0323 3671.4 3
235.0269 38721.3 36
249.0426 285152.8 271
263.0218 79094.8 75
265.0373 14647.1 13
//
