MassBank Record: MSBNK-BAFG-CSL2311108029
ACCESSION: MSBNK-BAFG-CSL2311108029
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-016r-9500000000-2c1861eb57d30ff121c5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
43.0292 0.7 17
45.0408 8.1 203
48.9903 7.2 180
52.036 0.6 15
64.0351 0.6 15
65.0421 26.6 667
66.0494 3 75
67.0467 0.4 10
73.0677 0.8 20
74.0169 1.1 27
75.026 2.2 55
76.0332 1.2 30
77.0413 39.8 999
78.0349 1 25
78.0487 5.3 133
79.0558 2.6 65
80.053 0.8 20
89.0399 15.2 381
89.0793 0.7 17
90.0472 5.5 138
90.0629 0.5 12
91.0551 25.1 630
92.051 1.3 32
93.058 5.9 148
93.0706 0.6 15
101.0393 1.2 30
102.0465 4 100
103.054 10.9 273
103.0753 0.6 15
104.05 2.9 72
105.0679 1.3 32
106.0663 5.3 133
115.0538 16.9 424
116.0489 1.1 27
116.0602 0.8 20
117.0573 10.3 258
118.0649 3.3 82
127.0531 1 25
128.0523 3.3 82
129.0557 1 25
130.0652 21 527
130.0886 0.6 15
131.0726 0.7 17
132.0814 1 25
141.0568 1 25
142.0645 2 50
143.0724 3.1 77
144.08 2.8 70
154.0631 0.5 12
//