MassBank Record: MSBNK-BAFG-CSL23111019008
ACCESSION: MSBNK-BAFG-CSL23111019008
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-d2dee994c62cdd0754cb
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
31.0178 3.9 144
41.0377 1.4 51
45.0326 9.2 341
48.9829 1.2 44
59.0488 3.3 122
76.9768 0.9 33
90.0087 4.6 170
91.0533 2.1 77
105.0693 1.6 59
115.0528 0.9 33
116.0602 0.8 29
117.0558 1.8 66
117.0678 0.8 29
118.0629 1.5 55
119.0725 1.5 55
119.084 0.6 22
120.0785 1.8 66
128.0603 0.7 25
129.0675 1.2 44
130.0641 1.6 59
131.0732 2.1 77
132.0791 15 557
133.0864 24.2 898
134.0956 1.6 59
142.0661 0.4 14
143.0733 1.1 40
144.0764 2.4 89
145.0887 1.3 48
146.093 5.7 211
147.1009 26.9 999
148.0797 0.5 18
148.1105 19.7 731
149.0942 2.1 77
156.0779 1.2 44
157.0858 1 37
158.096 1.8 66
160.1149 0.5 18
161.1188 0.8 29
162.1266 18.5 687
163.1082 4.4 163
168.0827 0.5 18
170.0936 1.7 63
171.1011 1.1 40
172.1125 0.4 14
173.0809 0.9 33
173.1186 0.5 18
174.0861 0.5 18
178.04 0.9 33
184.1153 0.5 18
185.122 0.7 25
192.0549 0.9 33
206.0701 0.8 29
220.0866 1.5 55
//
system version 2.2.6-SNAPSHOT