MassBank Record: MSBNK-BAFG-CSL23111017433
ACCESSION: MSBNK-BAFG-CSL23111017433
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-00o0-9700000000-e9c4447a824d7ad6956f
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
37.007 0.6 11
38.0146 0.6 11
39.0231 4.5 83
41.0259 0.8 14
42.0341 47.6 885
50.0152 1.8 33
51.0228 10.6 197
53.0384 21.6 401
54.0336 0.7 13
55.0538 2.7 50
56.049 0.8 14
63.0219 1.1 20
65.0384 19.3 359
66.0336 6.4 119
66.0452 2.5 46
67.0326 33 613
77.0384 53.7 999
78.0335 1.1 20
78.0456 1.3 24
80.0491 20.1 373
82.0647 16 297
83.0602 2.4 44
89.0381 1.7 31
90.0335 0.7 13
91.0413 1 18
91.0535 2.9 53
92.0375 1.4 26
92.0485 10.3 191
93.0567 9.6 178
94.0638 0.6 11
95.0592 1 18
102.0333 1.1 20
103.0413 1.6 29
104.0481 2.3 42
105.0437 1.9 35
107.0595 9.5 176
108.067 0.6 11
113.0372 0.9 16
114.0452 7.3 135
115.0535 8.8 163
116.0484 2.4 44
117.0563 3.3 61
118.0512 3.7 68
118.0638 1.7 31
119.0596 5.5 102
127.0531 2.3 42
128.049 2.7 50
128.06 2.1 39
129.0438 0.8 14
129.0555 0.9 16
129.0679 1.3 24
130.0392 0.8 14
130.0645 1 18
131.0594 3 55
132.0671 0.9 16
139.053 2.3 42
140.0487 13.5 251
141.0566 10.6 197
142.0523 1.4 26
142.0628 2.9 53
143.0592 7.8 145
154.0639 3.8 70
155.0592 2.5 46
156.0676 5.4 100
157.0746 1.5 27
158.0881 1.4 26
159.0911 1.5 27
166.0634 2.7 50
167.0592 2 37
167.07 3.3 61
168.0673 29 539
180.0668 0.6 11
181.0753 40.8 759
182.0831 19.6 364
183.0905 5 93
184.0856 1.5 27
185.0951 0.6 11
198.1009 2.3 42
200.1161 3.4 63
//