MassBank Record: MSBNK-BAFG-CSL23111017181
ACCESSION: MSBNK-BAFG-CSL23111017181
RECORD_TITLE: Bentazone; LC-ESI-QTOF; MS2; 50 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$NAME: Bentazone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C10H12N2O3S
CH$EXACT_MASS: 240.0569
CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
CH$LINK: CAS
25057-89-0
CH$LINK: INCHIKEY
ZOMSMJKLGFBRBS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.867 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0496
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: splash10-001i-2900000000-9fb08a552fdd4a05b423
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
41.9992 2.8 58
76.0316 14.4 299
77.0395 3.1 64
77.9646 1 20
79.9569 5.4 112
90.0332 0.5 10
105.0346 6.9 143
115.0294 0.8 16
116.0375 2.2 45
117.0462 12.3 255
132.0335 48.1 999
133.041 13.1 272
145.0402 1.5 31
159.0561 0.7 14
195.9934 1 20
197.0033 1.7 35
//
system version 2.2.8-SNAPSHOT