MassBank Record: MSBNK-BAFG-CSL23111014370
ACCESSION: MSBNK-BAFG-CSL23111014370
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0ufr-9000000000-4d3cd8a44a8e61ecb917
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
37.0065 1.1 127
38.0144 1 116
39.0221 4.7 545
41.0249 0.6 69
41.0375 1.6 185
42.0331 1.8 209
43.0171 1.2 139
44.0121 0.6 69
46.9669 0.8 92
48.9829 5.2 604
49.0065 0.7 81
50.0147 3.1 360
51.022 7.7 894
52.0301 0.6 69
53.0011 0.6 69
53.0376 1.4 162
54.0329 1.2 139
55.0173 0.5 58
55.053 0.6 69
56.048 0.8 92
62.0137 0.5 58
63.0223 1.2 139
65.0372 3.4 394
66.0324 1.3 151
66.0454 0.7 81
67.0409 0.8 92
67.0536 0.4 46
68.0122 0.8 92
68.0482 0.9 104
74.9978 1.1 127
75.0217 0.7 81
77.037 8.6 999
78.0322 0.4 46
78.0445 0.7 81
79.0527 1.2 139
80.0486 1.9 220
81.0559 0.5 58
82.064 0.4 46
89.0369 1.1 127
91.0532 2.7 313
92.0488 0.7 81
93.0562 1.2 139
94.064 0.5 58
96.0427 0.8 92
102.0455 0.7 81
103.0516 0.8 92
115.0526 1.7 197
127.0535 0.6 69
128.0611 1 116
130.0618 0.5 58
//