MassBank Record: MSBNK-BAFG-CSL23111018996
ACCESSION: MSBNK-BAFG-CSL23111018996
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; 70 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$NAME: Sulcotrione
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C14H13ClO5S
CH$EXACT_MASS: 328.0172
CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl
CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
CH$LINK: CAS
99105-77-8
CH$LINK: INCHIKEY
PQTBTIFWAXVEPB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 9.651 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0099
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: splash10-01q9-4930000000-011022a5bebefe899eb9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
34.9682 6.8 999
91.0176 1.5 220
93.0329 0.7 102
113.0366 0.6 88
114.0457 1.1 161
116.0286 0.5 73
139.0537 0.5 73
140.0633 0.8 117
141.0329 0.6 88
142.0406 1.6 235
144.0222 0.7 102
155.0524 0.5 73
158.0356 1.2 176
167.0473 0.5 73
168.0606 1.1 161
169.0284 2.2 323
170.036 3.9 572
182.0387 0.9 132
183.0443 1.3 190
184.0511 0.5 73
210.0305 1.4 205
211.0395 1.6 235
212.0456 2.8 411
227.0337 0.7 102
//