MassBank Record: MSBNK-BAFG-CSL2311108020
ACCESSION: MSBNK-BAFG-CSL2311108020
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-9400000000-599d57e5901016d05fa1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
45.0415 6.1 164
48.991 6.9 185
52.036 0.5 13
64.0374 0.6 16
65.0429 22.6 608
66.051 2.8 75
74.0188 1.4 37
75.0258 2.3 61
76.0335 1.4 37
77.0415 37.1 999
78.0363 0.7 18
78.0484 4.3 115
78.0632 0.4 10
79.0556 2.2 59
80.0509 0.7 18
87.0284 0.6 16
88.034 0.4 10
89.04 14.3 385
89.0655 0.6 16
90.0472 5.3 142
90.0648 0.8 21
91.0559 16.2 436
92.0495 1.5 40
93.0575 3.7 99
101.0384 1.5 40
102.0468 3.7 99
103.0546 8.4 226
104.0497 1.3 35
104.0607 0.7 18
105.0715 0.5 13
106.0663 2.7 72
113.0373 0.5 13
114.0486 0.4 10
115.0545 11.9 320
116.0532 1.5 40
117.0577 6.4 172
118.0655 1.5 40
127.0546 1.3 35
128.0511 2.3 61
129.0554 0.8 21
130.065 11.8 317
140.0495 0.8 21
141.0587 1.4 37
142.0651 1.7 45
143.0727 1.7 45
144.0789 1.3 35
154.0642 0.4 10
//