MassBank Record: MSBNK-BAFG-CSL2311094608
ACCESSION: MSBNK-BAFG-CSL2311094608
RECORD_TITLE: Methabenzthiazuron; LC-ESI-QTOF; MS2; 100 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$NAME: Methabenzthiazuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C10H11N3OS
CH$EXACT_MASS: 221.0623
CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1
CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
CH$LINK: CAS
18691-97-9
CH$LINK: INCHIKEY
RRVIAQKBTUQODI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 9.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0696
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: splash10-014m-9000000000-287d1e23f85434471fe8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.03 4.2 79
52.0357 4.5 85
53.0438 3 56
57.9941 1.5 28
58.0334 6.8 128
64.0343 0.5 9
65.0429 6 113
67.9738 0.9 17
68.9836 45.5 862
69.991 38.1 722
77.0406 2 37
77.05 0.7 13
78.0362 2.5 47
79.0434 2.5 47
80.0516 6.2 117
80.9805 0.6 11
81.9888 4.6 87
90.0351 1.1 20
91.0434 2.6 49
92.9803 1.6 30
94.9963 52.7 999
95.0355 0.8 15
96.0037 47.7 904
96.0377 0.7 13
97.0102 0.6 11
105.0458 1.9 36
108.0028 1.6 30
109.0131 1.1 20
118.0516 1.7 32
122.0055 11.1 210
123.0135 2.7 51
150.022 0.6 11
//