MassBank Record: MSBNK-BAFG-CSL23111014376
ACCESSION: MSBNK-BAFG-CSL23111014376
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: Tepraloxydim
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C17H24ClNO4
CH$EXACT_MASS: 341.1394
CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O
CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3
CH$LINK: CAS
149979-41-9
CH$LINK: INCHIKEY
IOYNQIMAUDJVEI-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 12.248 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
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: splash10-00ov-9300000000-93e61c846019cf27a55a
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
37.0064 0.7 40
38.0144 0.4 22
39.0222 3.1 177
41.0253 0.5 28
41.0376 2.7 155
42.0331 2.5 143
43.0169 2.5 143
44.0121 0.9 51
48.9832 4.2 241
50.014 1 57
51.0223 2.9 166
53.0016 0.6 34
53.0376 2.3 132
54.0328 1.4 80
55.0169 0.9 51
55.0532 2.8 160
56.0485 3.7 212
65.0372 5.4 310
66.0326 1.1 63
66.0455 0.8 45
67.0154 0.6 34
67.0404 3.1 177
67.0528 3.3 189
68.012 0.9 51
68.0484 3.9 223
69.0327 1.3 74
70.0274 0.5 28
70.064 0.9 51
72.0429 0.5 28
74.9982 3.1 177
77.0375 17.4 999
78.0319 0.5 28
78.0456 1.2 68
79.0156 0.5 28
79.0526 5.2 298
80.0485 3.1 177
81.0323 1.6 91
81.0559 1.1 63
81.069 2.1 120
82.0639 2.8 160
83.0474 1 57
83.0731 0.4 22
89.0371 0.6 34
91.0528 14 803
92.0481 1.6 91
93.0318 0.7 40
93.0565 2.7 155
93.0681 3 172
94.0419 0.5 28
94.0636 2.9 166
95.0473 1.7 97
96.0429 6.6 378
97.0506 0.7 40
98.0588 9.5 545
102.045 0.8 45
103.0528 6.7 384
104.0482 0.6 34
105.0437 0.9 51
105.0691 2.3 132
106.0641 1.7 97
107.0485 1.5 86
108.079 2.4 137
110.0591 1.8 103
110.0954 1.1 63
111.0437 0.4 22
111.0661 0.8 45
115.0529 3.9 223
116.0482 0.5 28
116.061 0.9 51
117.0566 1.2 68
117.0682 1.1 63
118.0639 1.2 68
119.0478 0.6 34
120.0455 0.6 34
120.0793 1.1 63
121.0639 3.5 200
122.059 1 57
124.0372 0.9 51
124.0738 0.5 28
127.0528 0.7 40
128.0607 2.9 166
129.0686 1.3 74
130.0636 1 57
131.0467 0.7 40
131.0708 0.7 40
132.0802 0.9 51
134.0958 0.4 22
136.0749 0.6 34
138.0899 0.5 28
141.0674 0.9 51
142.0713 0.5 28
143.0714 0.9 51
144.0804 1 57
146.0581 0.9 51
147.0428 0.7 40
149.0573 0.8 45
152.0601 0.7 40
153.0723 0.4 22
155.0701 0.4 22
156.08 0.4 22
157.0862 0.5 28
160.0751 1 57
162.0539 0.7 40
164.0729 0.5 28
//