MassBank Record: MSBNK-BAFG-CSL2311108027
ACCESSION: MSBNK-BAFG-CSL2311108027
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-016u-9700000000-fb1df7a3f0b01676730e
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
45.0411 8.4 190
48.991 7.6 172
51.0289 11 249
52.0358 0.6 13
62.0308 0.5 11
65.0425 28.8 653
66.0495 3.7 84
67.0425 0.5 11
73.0667 1.4 31
74.0186 0.6 13
75.0248 0.9 20
76.0338 0.6 13
77.0411 44 999
78.0361 1.4 31
78.0487 6.8 154
79.0562 4.5 102
80.0512 0.6 13
89.0395 11.6 263
90.047 5.6 127
90.0629 0.5 11
91.0556 37.6 853
92.0497 0.9 20
93.0581 11.5 261
94.0402 0.5 11
101.0373 1.3 29
102.0463 3.5 79
103.0543 14.1 320
104.0494 2.7 61
104.0612 1.1 24
105.0688 1.8 40
106.0645 8 181
107.0726 0.7 15
113.0398 0.5 11
114.0453 0.7 15
115.0539 22.7 515
116.056 3.5 79
117.0575 17.5 397
118.0644 7.3 165
119.0709 1.2 27
120.0793 0.6 13
127.0542 1.8 40
128.0491 2.4 54
128.0603 2 45
129.0564 1.3 29
130.0648 30.6 694
130.0937 0.6 13
131.0728 2.3 52
132.0809 2.1 47
140.0508 0.5 11
141.0581 0.9 20
142.0644 3 68
143.0727 4.9 111
144.0805 7.1 161
146.0616 0.6 13
154.0644 0.5 11
156.0803 0.7 15
//