MassBank Record: MSBNK-BAFG-CSL23111019017
ACCESSION: MSBNK-BAFG-CSL23111019017
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; 40 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$NAME: Acetochlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C14H20ClNO2
CH$EXACT_MASS: 269.1183
CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS
34256-82-1
CH$LINK: INCHIKEY
VTNQPKFIQCLBDU-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 13.251 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
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: splash10-000t-1900000000-c8034d3611aadfcc591b
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
31.0168 3.1 148
41.0383 0.6 28
45.0328 8 384
48.9827 1.5 72
59.0485 2.1 100
76.9768 0.9 43
79.0526 0.6 28
90.0084 3 144
91.0537 1.8 86
93.0659 0.4 19
103.0516 0.7 33
105.0679 1.9 91
115.0525 0.7 33
116.0604 0.4 19
117.056 1.7 81
118.063 2.1 100
119.0765 1.3 62
119.0896 0.4 19
120.0788 1.8 86
128.0606 1 48
129.0673 0.6 28
130.0673 1.7 81
131.0711 1.5 72
132.0795 13 624
133.087 20.8 999
134.0938 1.3 62
143.0697 1.1 52
144.0794 2 96
145.0884 0.5 24
146.094 4.6 220
147.1023 15.3 734
148.1099 19.1 917
149.0932 1.8 86
156.0796 0.7 33
157.0941 0.5 24
158.0934 1.7 81
160.1115 0.7 33
161.1184 0.6 28
162.1247 17.9 859
163.1101 3.5 168
169.0874 0.8 38
170.0936 1.6 76
171.1051 0.8 38
172.1094 0.4 19
173.0817 0.8 38
174.0899 0.5 24
178.039 0.6 28
184.1093 0.7 33
185.117 0.7 33
206.0672 1.5 72
208.0888 0.4 19
220.0878 0.8 38
224.0814 1.8 86
238.0953 1.7 81
//