MassBank Record: MSBNK-BAFG-CSL23111016903
ACCESSION: MSBNK-BAFG-CSL23111016903
RECORD_TITLE: Metalaxyl; 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$NAME: Metalaxyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1471
CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
CH$LINK: CAS
57837-19-1
CH$LINK: INCHIKEY
ZQEIXNIJLIKNTD-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 10.17 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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: splash10-001j-1900000000-1f48622785f10fe6e8d4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
45.0338 59.8 999
77.0383 2.2 36
79.0535 3.9 65
91.0542 5.9 98
93.0702 0.9 15
103.0539 3.2 53
105.0697 17.9 299
106.0643 1.2 20
106.0771 1.9 31
107.0854 2.2 36
115.0549 2 33
117.0572 7.5 125
118.0646 6.3 105
119.0728 1.4 23
119.0847 4.5 75
120.0804 3.6 60
121.0879 2.4 40
128.0616 1.4 23
130.0646 19.1 319
131.073 6.7 111
132.0806 43.9 733
133.0881 14.5 242
134.0961 38.2 638
135.067 1.2 20
143.0714 0.7 11
143.084 0.8 13
144.0805 13.5 225
145.0886 33.3 556
146.0963 6 100
147.1027 1.8 30
148.1119 20.2 337
149.0836 1.3 21
150.0904 3.3 55
158.096 1 16
160.112 56 935
162.1276 10.2 170
164.1062 2.9 48
192.1379 1.5 25
//