MassBank Record: MSBNK-BAFG-CSL23111016892
ACCESSION: MSBNK-BAFG-CSL23111016892
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-00lu-3900000000-0810dacb46da6fc69a3d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
39.0227 0.4 15
45.0336 18.7 710
51.0226 1.9 72
65.0382 1.6 60
77.0384 12.2 463
78.0469 0.9 34
79.0537 8.4 319
80.0494 0.4 15
89.038 1.3 49
90.0464 1.7 64
91.0539 14.7 558
93.07 0.7 26
103.0539 6.9 262
104.0492 0.7 26
104.0596 0.9 34
105.0434 0.7 26
105.0693 12 455
106.0652 2.3 87
106.0775 0.5 18
107.0821 0.5 18
115.0536 5.2 197
116.049 0.4 15
116.0605 0.8 30
117.0574 26.3 999
118.0649 6.7 254
119.0739 3.1 117
120.0806 3.4 129
121.0886 0.6 22
127.0546 0.5 18
128.0492 0.4 15
128.0607 1.1 41
129.0547 0.6 22
130.0649 20.1 763
131.0725 2.7 102
132.0804 17 645
133.0882 2.3 87
134.0601 1.2 45
134.0955 10.7 406
135.0665 1.1 41
142.0658 0.5 18
143.0721 1.6 60
144.0803 17.7 672
145.0882 3.3 125
146.0946 0.6 22
148.0749 2.1 79
148.1118 1.4 53
150.0919 0.5 18
158.0953 0.8 30
160.1123 1.1 41
//