MassBank Record: MSBNK-BAFG-CSL23111019283
ACCESSION: MSBNK-BAFG-CSL23111019283
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; 110 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 329.0245
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: splash10-014i-9000000000-f25d7aef3e7e609ad159
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
39.0231 1.1 22
41.0025 9.8 196
51.0235 0.7 14
55.0183 2.2 44
61.0079 0.6 12
62.0144 0.6 12
63.0231 1.7 34
65.0382 0.7 14
66.0097 0.8 16
68.9977 49.7 999
72.9834 1.7 34
74.0162 2.3 46
75.0233 2 40
77.0017 1.7 34
77.0395 0.9 18
83.9759 0.8 16
86.015 0.7 14
87.023 2.4 48
89.0386 0.8 16
96.9861 0.7 14
98.0151 2.2 44
99.001 0.6 12
99.0238 2.7 54
102.0452 0.6 12
107.9764 2.5 50
115.0521 2 40
121.9912 0.6 12
127.0153 0.7 14
128.062 0.8 16
139.0546 1 20
//
system version 2.2.6-SNAPSHOT