MassBank Record: MSBNK-BAFG-CSL23111016713
ACCESSION: MSBNK-BAFG-CSL23111016713
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; 60 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$NAME: Chloridazon
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C10H8ClN3O
CH$EXACT_MASS: 221.0356
CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl
CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
CH$LINK: CAS
1698-60-8
CH$LINK: INCHIKEY
WYKYKTKDBLFHCY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6.924 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
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: splash10-0fvi-9100000000-71356889398489719967
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
37.0073 0.7 11
38.0153 0.7 11
39.0231 6.2 105
46.9675 0.6 10
49.007 1.9 32
50.0153 7.3 123
51.0233 30.6 519
52.0181 2.9 49
53.0262 1.9 32
54.0337 1.2 20
55.0294 4.1 69
63.9954 2.2 37
65.0388 44.8 759
66.0215 13.4 227
66.0464 2.3 39
73.979 4.6 78
74.9877 1.3 22
75.9952 2 33
77.039 58.9 999
87.9947 10.2 173
89.0391 1.2 20
90.0462 0.7 11
92.0493 6.8 115
93.0566 7.5 127
94.0657 1.1 18
100.9897 6.5 110
102.0471 1.2 20
103.054 2.3 39
104.0493 3.6 61
105.0449 1.7 28
113.0384 0.7 11
114.0349 1.5 25
115.0538 0.8 13
116.9978 1.9 32
122.9995 2.8 47
128.9844 0.6 10
130.0657 2.6 44
131.0593 1.1 18
146.0117 2.8 47
150.0105 0.8 13
//