MassBank Record: MSBNK-BAFG-CSL2311094613
ACCESSION: MSBNK-BAFG-CSL2311094613
RECORD_TITLE: Methabenzthiazuron; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-014i-9000000000-fea5eaf3d2bc93f6a08b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.0295 5.3 90
52.0365 3.3 56
53.0428 2.2 37
57.9923 0.9 15
58.0329 6.1 104
64.0326 0.8 13
65.0426 3 51
67.9738 2.2 37
68.9835 58.4 999
69.0353 0.7 11
69.9903 27.2 465
70.0253 0.7 11
77.0402 1.6 27
78.0358 2.2 37
79.0429 1.5 25
80.0519 2.5 42
80.9813 0.9 15
81.9882 6.3 107
90.0352 0.6 10
91.0424 1.3 22
92.98 3 51
94.9958 40.7 696
96.0034 22 376
96.0291 0.8 13
97.0101 0.7 11
105.0459 0.7 11
108.0004 0.7 11
118.051 0.8 13
122.0044 5.8 99
123.0138 0.7 11
//