MassBank Record: MSBNK-BAFG-CSL23111017755
ACCESSION: MSBNK-BAFG-CSL23111017755
RECORD_TITLE: Pencycuron; 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$NAME: Pencycuron
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C19H21ClN2O
CH$EXACT_MASS: 328.1342
CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
CH$LINK: CAS
66063-05-6
CH$LINK: INCHIKEY
OGYFATSSENRIKG-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 14.496 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1415
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: splash10-01p9-9000000000-67151e1dbb5caf469b28
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
37.0074 0.6 29
38.0152 0.6 29
39.0227 2.3 114
48.9835 1.1 54
51.0226 0.9 44
61.0067 1.4 69
62.0147 3.1 154
63.0223 10.5 521
64.0303 0.8 39
65.0373 0.7 34
72.9833 7.4 367
74.0143 0.5 24
74.9988 0.8 39
75.022 0.7 34
77.0377 0.8 39
89.0379 20.1 999
90.0452 3.2 159
98.9984 6.2 308
125.0143 1.7 84
//