MassBank Record: MSBNK-BAFG-CSL2311108015
ACCESSION: MSBNK-BAFG-CSL2311108015
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-001l-2900000000-c327c5cf696b4e9d8a2e
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
45.041 9.3 99
48.9904 10.8 115
65.0421 9.4 100
73.067 8 85
76.9807 5.3 56
77.0412 21.4 227
78.0488 3.4 36
79.0569 7.5 79
89.0398 1 10
91.0561 93.8 999
92.0626 1.4 14
93.0601 26.8 285
102.0467 1.5 15
103.0542 13.7 145
104.0617 8.2 87
105.0697 10.5 111
106.0648 11.8 125
107.0505 2 21
107.0726 9.3 99
108.0809 26.5 282
109.0637 6 63
115.0542 32.6 347
116.0621 6 63
117.0666 42.3 450
118.0649 32.7 348
119.0734 58.4 621
120.0801 25.4 270
127.0536 1.9 20
128.0604 3.3 35
129.0703 4.6 48
130.0652 39.3 418
131.0733 44.6 475
132.0809 69.7 742
133.0531 2.1 22
133.0884 55.1 586
134.0602 1.4 14
134.0963 36.8 391
141.0681 1.7 18
142.0644 2.1 22
142.0787 1 10
143.0727 24 255
144.0804 52.4 558
145.0883 27.9 297
146.0608 3.5 37
146.0963 37 394
147.0676 2.9 30
147.1033 2.5 26
148.0739 1.1 11
148.1125 3.8 40
156.0808 1.5 15
157.0901 3.8 40
158.0959 17.5 186
159.1042 7.3 77
160.1109 21.2 225
161.1184 1.3 13
162.0912 3.1 33
166.0422 1.7 18
174.1277 1.4 14
176.1432 12.2 129
178.0412 1.6 17
184.0506 4.9 52
//