MassBank Record: MSBNK-BAFG-CSL2311095203
ACCESSION: MSBNK-BAFG-CSL2311095203
RECORD_TITLE: Indoxacarb; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Indoxacarb
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C22H17ClF3N3O7
CH$EXACT_MASS: 527.0707
CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)Cl
CH$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$LINK: CAS
173584-44-6
CH$LINK: INCHIKEY
VBCVPMMZEGZULK-NRFANRHFSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.019 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05xr-4900000000-7b4e5256f19292a3d0ab
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
45.041 2.1 16
51.0308 26.6 204
56.0204 29.9 229
59.0194 9.8 75
65.0432 3.8 29
66.0496 2.5 19
68.9997 63.8 490
69.9947 3.2 24
72.9878 13 99
73.0074 3.3 25
74.019 20.7 159
75.0269 41.8 321
76.0208 1.5 11
76.0331 4.3 33
77.0421 42.5 326
78.0383 100.1 769
83.0313 3.7 28
86.0169 2.7 20
87.0251 9.7 74
88.0322 21.8 167
89.0411 50.6 389
90.0359 6.5 49
93.0585 2.1 16
95.0298 5.3 40
96.9849 9 69
97.0333 1.4 10
98.0166 16.1 123
99.0239 65.8 506
100.0228 46.3 356
101.0396 35.3 271
102.0471 26.8 206
103.0543 3.3 25
104.05 4.6 35
106.0303 129.9 999
108.9838 2.9 22
109.0321 1.7 13
109.9928 1.4 10
110.9992 3.8 29
113.039 47.9 368
114.0407 84.6 650
115.0544 96.5 742
116.0553 11.2 86
120.0182 1.4 10
123.0005 93.9 722
124.0064 24 184
125.0221 3.3 25
126.0368 45.5 349
127.0435 80 615
128.0613 31.3 240
129.0436 6.1 46
130.0657 2.3 17
134.0244 62.7 482
135.0001 16.2 124
136.008 49.5 380
137.0165 2.3 17
140.049 10.5 80
141.0558 6.5 49
142.0651 4.6 35
146.9997 11.2 86
147.0293 3 23
148.0016 17.3 133
149.0158 44.5 342
150.0108 70.1 539
151.0195 1.4 10
152.0023 13.7 105
154.0404 9.8 75
155.0594 2.3 17
157.0286 3.5 26
161.0023 10 76
162.0109 15.2 116
162.9985 4.8 36
164.001 3.4 26
164.0255 3.4 26
175.0235 4.5 34
176.024 4.2 32
203.0181 6.1 46
//