MassBank Record: MSBNK-BAFG-CSL23111027527
ACCESSION: MSBNK-BAFG-CSL23111027527
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; 140 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$NAME: Metsulfuron-methyl
CH$COMPOUND_CLASS:
CH$FORMULA: C14H15N5O6S
CH$EXACT_MASS: 381.0743
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
CH$LINK: CAS
74223-64-6
CH$LINK: INCHIKEY
RSMUVYRMZCOLBH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 9.15008 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0816
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: splash10-0uxu-9000000000-a89f95f9bcc1512cc645
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
39.0225 0.2 249
42.0334 0.1 124
42.037 0.1 124
43.0284 0.1 124
51.0222 0.8 999
58.0284 0.2 249
64.0306 0.2 249
69.0068 0.6 749
69.0146 0.1 124
77.0392 0.3 374
92.0249 0.2 249
//