MassBank Record: MSBNK-BAFG-CSL23111017350
ACCESSION: MSBNK-BAFG-CSL23111017350
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; 40 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$NAME: Ethofumesate
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C13H18O5S
CH$EXACT_MASS: 286.0875
CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C
CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
CH$LINK: CAS
26225-79-6
CH$LINK: INCHIKEY
IRCMYGHHKLLGHV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 12.56 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948
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: splash10-0759-2900000000-646e8a7976390f1d04b4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
43.0173 0.4 124
53.0375 0.1 31
55.0177 0.2 62
77.0378 0.8 249
79.0536 0.5 156
81.0722 0.2 62
91.0536 1.1 343
93.0686 0.4 124
95.048 0.2 62
103.0541 1.5 468
105.0698 2.1 655
106.0782 0.1 31
107.0482 0.4 124
109.0278 0.1 31
109.0628 0.2 62
115.0529 0.8 249
116.0583 0.2 62
117.0714 0.2 62
119.049 0.2 62
121.064 3.2 999
123.0417 0.2 62
127.0567 0.1 31
133.0641 1.7 530
134.0718 0.7 218
135.08 0.2 62
137.06 1 312
145.0645 0.7 218
147.0431 0.5 156
149.0963 0.1 31
161.0589 0.9 280
162.067 0.8 249
179.0692 0.2 62
180.0753 0.1 31
//