MassBank Record: MSBNK-BAFG-CSL23111018227
ACCESSION: MSBNK-BAFG-CSL23111018227
RECORD_TITLE: 4-(2,4-Dichlorophenoxy)butanoic acid; LC-ESI-QTOF; MS2; 30 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$NAME: 4-(2,4-Dichlorophenoxy)butanoic acid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C10H10Cl2O3
CH$EXACT_MASS: 248.0007
CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O
CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
CH$LINK: CAS
94-82-6
CH$LINK: INCHIKEY
YIVXMZJTEQBPQO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.685 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 249.008
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: splash10-00ku-9200000000-663ef574d764b15a0998
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
37.0078 0.4 19
38.0166 0.3 14
39.0232 2.2 107
41.0387 6.6 321
43.0177 5 243
45.0333 5.9 287
69.033 20.5 999
87.0434 16.6 808
108.9851 0.2 9
111.0004 0.6 29
125.0153 1 48
132.9603 0.8 38
139.0052 0.2 9
144.9593 0.8 38
146.9733 0.6 29
149.0154 0.2 9
154.0192 1 48
160.9548 1.5 73
160.9893 0.4 19
162.9698 0.8 38
172.9668 0.3 14
174.9698 4 194
188.9859 4 194
231.0004 0.2 9
//