MassBank Record: MSBNK-BAFG-CSL23111016961
ACCESSION: MSBNK-BAFG-CSL23111016961
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 90 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$NAME: Boscalid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C18H12Cl2N2O
CH$EXACT_MASS: 342.0327
CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
CH$LINK: CAS
188425-85-6
CH$LINK: INCHIKEY
WYEMLYFITZORAB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12.31 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 343.04
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: splash10-01tc-4590000000-d3546e7daae1d5171f8a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
49.0075 0.6 32
50.0151 3.6 193
51.0227 7.9 424
52.018 0.5 26
61.9785 1.4 75
63.0226 0.5 26
74.0141 0.5 26
75.0095 3.1 166
76.0181 18.6 999
77.0262 0.5 26
77.0397 0.4 21
78.0333 11.1 596
84.9843 2.7 145
89.038 0.5 26
111.9937 7.4 397
113.0016 0.8 42
113.0386 1.3 69
114.0346 0.7 37
114.0464 0.8 42
115.0523 0.5 26
126.0458 0.9 48
139.0538 1.3 69
140.0493 2 107
141.0435 0.6 32
142.0531 0.5 26
149.0382 1 53
150.045 3.1 166
151.052 4.1 220
152.0611 3.9 209
163.0549 1.2 64
164.0568 1.5 80
165.0684 1.4 75
166.0644 1.9 102
167.0759 0.8 42
174.0443 1 53
175.0532 1.8 96
176.0587 2.4 128
177.0569 4.6 247
178.062 0.6 32
187.0541 1.7 91
188.0484 0.5 26
188.0603 2.1 112
189.0551 1.2 64
189.069 4.9 263
190.0644 4.5 241
191.0741 0.8 42
198.0441 1.4 75
199.0372 0.5 26
199.0529 2.7 145
200.0605 5.3 284
201.059 3.8 204
202.0639 3.2 171
203.0725 2.5 134
204.0557 0.7 37
204.0794 0.7 37
212.0507 0.4 21
213.0563 1.2 64
214.0641 12.7 682
215.0718 6.5 349
216.0765 6.1 327
217.0824 1.3 69
223.041 0.5 26
224.0488 0.8 42
225.0572 5.6 300
226.0643 3.3 177
227.0568 0.6 32
227.072 4.3 230
228.0775 1.7 91
239.0634 0.5 26
240.0673 3.7 198
241.0753 11.6 623
242.0829 15.6 837
243.0925 2.2 118
244.0737 0.6 32
245.0717 0.5 26
251.0589 0.9 48
252.068 2.3 123
253.0746 3.5 187
254.0821 0.4 21
269.07 1.5 80
270.0787 2 107
271.0846 0.9 48
//
system version 2.2.7-hotfix1