MassBank Record: MSBNK-BAFG-CSL2311108022
ACCESSION: MSBNK-BAFG-CSL2311108022
RECORD_TITLE: Metolachlor; 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$NAME: Metolachlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C15H22ClNO2
CH$EXACT_MASS: 283.1339
CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS
51218-45-2
CH$LINK: INCHIKEY
WVQBLGZPHOPPFO-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 13.304 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
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: splash10-00kf-6900000000-25e81a0f0cd35fbb8dad
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
45.0412 10.6 136
48.9902 10.2 131
51.0282 4.9 63
65.0428 31.3 403
66.0492 2.5 32
73.067 5.4 69
75.0256 0.9 11
76.9807 0.8 10
77.0413 50.4 649
78.0483 12 154
79.056 4.8 61
80.0519 1.1 14
89.0399 8.4 108
90.0467 5.6 72
91.0562 77.5 999
92.0512 0.9 11
92.0636 1.4 18
93.0587 25.1 323
94.0421 1.4 18
101.0385 1.1 14
102.0471 2.7 34
103.0549 18.5 238
104.05 3.3 42
104.0606 5.3 68
105.0696 6.4 82
106.0649 13.4 172
107.0717 2.5 32
108.0813 2.6 33
115.0542 38 489
116.0495 2.4 30
116.0611 4.1 52
117.0577 37.3 480
118.0652 21.5 277
119.0726 8.8 113
120.0807 3.1 39
127.0535 2.9 37
128.0551 5.8 74
129.0625 2.3 29
130.0652 58.1 748
130.0949 0.9 11
131.0726 14.5 186
132.0806 15.5 199
133.0888 1.6 20
141.0583 1 12
142.0645 5.6 72
143.073 12.3 158
144.081 29.9 385
145.0868 2.2 28
146.0589 1.9 24
146.0963 1.4 18
156.0819 2 25
157.0884 1.3 16
158.0968 2.3 29
//