MassBank Record: MSBNK-BAFG-CSL23111017436
ACCESSION: MSBNK-BAFG-CSL23111017436
RECORD_TITLE: Pyrimethanil; 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$NAME: Pyrimethanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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: splash10-0ftf-9400000000-c57ffd343912906a68a3
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
37.0073 1.5 24
38.015 1 16
39.0229 7.8 127
40.0177 0.7 11
41.026 1.2 19
42.034 54.5 891
50.0147 4.3 70
51.0229 26.3 430
53.0385 21.4 349
54.0335 1.2 19
55.054 2 32
56.0487 0.6 9
63.0227 2.1 34
65.0383 21.9 358
66.0336 4.2 68
66.0452 4 65
67.0318 35.9 586
75.0226 1 16
76.0294 0.6 9
77.0385 61.1 999
78.0335 1.6 26
78.0448 1.3 21
80.0488 8.6 140
82.0646 5.5 89
83.0597 1.1 17
88.03 1.2 19
89.0376 3.8 62
90.0449 0.8 13
91.0414 0.7 11
91.0531 2.2 35
92.0488 10.3 168
93.0566 7.3 119
95.0596 1.3 21
101.037 0.9 14
102.0332 1.7 27
103.0409 2.3 37
104.0489 2.3 37
105.0441 1.4 22
107.0589 2.1 34
113.037 3.1 50
114.0457 9.7 158
115.0532 7.7 125
116.0474 2.8 45
117.0566 2.9 47
118.0514 2 32
119.0593 2.2 35
127.0528 3.6 58
128.0483 3.6 58
128.0603 2.6 42
129.0435 1.4 22
129.0551 1.3 21
130.0393 1 16
130.0637 0.7 11
131.0596 2 32
139.0529 2.8 45
140.0488 21.2 346
141.056 6.3 103
142.052 2.2 35
143.0601 3.8 62
153.056 0.8 13
154.0643 6.8 111
155.0597 2.5 40
156.0669 3 49
157.075 0.9 14
159.0896 0.8 13
166.0643 1.8 29
167.0582 2.8 45
168.0668 6.7 109
179.0603 0.7 11
180.0671 2 32
181.0752 29.2 477
182.0828 4 65
184.0881 0.8 13
198.1008 0.6 9
200.1174 1.2 19
//