MassBank Record: MSBNK-BAFG-CSL23111015755
ACCESSION: MSBNK-BAFG-CSL23111015755
RECORD_TITLE: Quinmerac; 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$NAME: Quinmerac
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C11H8ClNO2
CH$EXACT_MASS: 221.0244
CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl
CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
CH$LINK: CAS
90717-03-6
CH$LINK: INCHIKEY
ALZOLUNSQWINIR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7.013 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
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: splash10-01ox-0900000000-90a8c5f1a58574d89552
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
62.0151 1.4 12
63.0227 5.2 46
65.0385 1.4 12
72.9841 1.5 13
74.0152 1.1 9
87.0224 3.8 33
88.0307 12.8 114
89.0385 3.1 27
90.0337 1.4 12
98.9993 2.9 25
102.0474 3.1 27
113.0386 45.6 406
114.0461 96.2 857
115.0416 2.6 23
115.0532 1.8 16
122.9996 6.2 55
139.0424 1.9 16
140.0498 112.1 999
141.0572 52.2 465
149.0152 53 472
150.0105 3 26
175.017 1.2 10
176.0256 2 17
//