MassBank Record: MSBNK-BAFG-CSL23111017439
ACCESSION: MSBNK-BAFG-CSL23111017439
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0ue9-5960000000-adc4f8facaf017d92fd9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
42.0341 35.1 139
51.0227 4.4 17
53.0384 13.3 52
65.0383 11 43
66.0334 8.2 32
67.0352 23.5 93
77.0385 31.4 125
80.0491 33.4 132
82.0649 52.9 210
83.0597 4.4 17
91.0534 2.6 10
92.0488 11 43
93.0564 7.7 30
107.0601 75.4 300
115.0534 6.2 24
116.0484 2.6 10
118.0531 3.1 12
118.0632 5.6 22
119.0596 11.5 45
131.0587 4.2 16
140.0486 7.1 28
141.0561 5.7 22
142.0642 9.9 39
143.06 19.3 76
154.0635 2.7 10
156.0787 4.7 18
159.0901 6.2 24
166.0638 3.8 15
167.0714 5.8 23
168.0675 47.8 190
181.0752 27.8 110
182.0832 48.7 193
183.0908 57.7 229
185.093 2.8 11
198.101 3.5 13
200.118 250.9 999
//