MassBank Record: MSBNK-BAFG-CSL2311095852
ACCESSION: MSBNK-BAFG-CSL2311095852
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Mesosulfuron-methyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C17H21N5O9S2
CH$EXACT_MASS: 503.0781
CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS
208465-21-8
CH$LINK: INCHIKEY
NIFKBBMCXCMCAO-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10.025 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 504.0853
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: splash10-001r-7900000000-b0ffc0ca9055a8bba3ed
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0165 0.5 14
57.0468 0.5 14
68.0165 0.8 23
69.0008 1.2 35
71.0622 1.8 53
77.0416 4.3 127
79.0571 1 29
81.0465 0.8 23
82.0298 1.9 56
83.0255 33.7 999
83.073 0.6 17
90.0355 0.8 23
92.0262 1.4 41
93.0094 4.1 121
100.0392 2.2 65
104.0484 4.1 121
105.0349 0.6 17
106.0679 0.5 14
109.0389 1.4 41
117.0452 0.5 14
118.0286 1.3 38
119.0361 1.7 50
119.0585 0.4 11
124.0515 0.8 23
132.0478 0.5 14
134.0593 0.7 20
135.0427 2.2 65
138.0294 0.7 20
139.0496 28.5 844
140.0446 0.7 20
147.0313 0.5 14
156.0767 1.5 44
162.055 4.3 127
166.0231 0.8 23
182.0547 7.5 222
//