MassBank Record: MSBNK-BAFG-CSL23111017435
ACCESSION: MSBNK-BAFG-CSL23111017435
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 110 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$NAME: Pyrimethanil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C12H13N3
CH$EXACT_MASS: 199.1109
CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C
CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
CH$LINK: CAS
53112-28-0
CH$LINK: INCHIKEY
ZLIBICFPKPWGIZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 9.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
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-c60f0795c58907ddde77
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
35.9995 1 37
37.0072 3.7 138
38.0027 0.4 15
38.0151 2.2 82
39.023 7.4 277
40.018 0.7 26
41.0253 1.1 41
42.0337 10.3 386
49.007 4.1 153
50.0151 26.6 999
51.0228 25.5 957
52.018 0.9 33
53.0379 0.8 30
61.0068 1.3 48
62.0146 2.6 97
63.0228 3.5 131
64.0177 0.6 22
65.0378 1.7 63
66.0337 0.4 15
67.0285 1.4 52
67.0403 0.5 18
73.0067 0.4 15
74.0144 3.9 146
75.022 1.7 63
76.0175 0.5 18
77.0382 1.4 52
86.0148 0.9 33
87.0221 0.8 30
89.0375 0.6 22
113.0368 0.6 22
//