MassBank Record: MSBNK-BAFG-CSL23111027298
ACCESSION: MSBNK-BAFG-CSL23111027298
RECORD_TITLE: Methiocarb; LC-ESI-QTOF; MS2; 120 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$NAME: Methiocarb
CH$COMPOUND_CLASS:
CH$FORMULA: C11H15NO2S
CH$EXACT_MASS: 225.0823
CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
CH$LINK: CAS
2032-65-7
CH$LINK: INCHIKEY
YFBPRJGDJKVWAH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 11.34614 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
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: splash10-0udi-9000000000-3d3779b63044134d6bf7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
35.9982 0.6 31
37.0053 3.3 171
37.9999 0.5 26
38.013 2.5 130
39.0211 8.5 442
41.0365 0.8 41
43.9692 0.4 20
44.9771 2.7 140
49.005 2 104
50.0128 11.7 608
51.0206 19.2 999
52.0282 0.7 36
53.0353 0.7 36
55.0173 0.5 26
58.992 0.5 26
61.0055 1 52
62.0122 1.7 88
63.0207 2.5 130
65.0359 3.2 166
68.9766 1.7 88
74.0114 1 52
75.0198 0.7 36
77.0355 6.4 333
78.0427 1 52
89.0366 1.4 72
91.0521 1.8 93
92.9743 0.6 31
//