MassBank Record: MSBNK-BAFG-CSL23111015756
ACCESSION: MSBNK-BAFG-CSL23111015756
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-03dr-9100000000-50e781b8999fd97f68b2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
37.0075 1.6 83
38.015 1.3 67
39.023 2.7 140
46.9675 1.1 57
48.984 1.1 57
49.0074 0.8 41
50.0148 3.3 171
51.0228 1.3 67
59.9993 1.7 88
61.0073 10.5 546
62.0152 19.2 999
63.023 17.3 900
64.018 2.1 109
64.03 0.6 31
65.0387 1 52
72.9837 3.6 187
73.0067 2 104
74.0155 8.5 442
75.0107 0.8 41
75.0226 1.9 98
83.9995 0.8 41
85.0075 4.6 239
86.0151 10.3 535
87.0225 12.1 629
88.0191 3.6 187
88.0307 4.7 244
89.0383 1.8 93
90.0337 0.6 31
96.985 0.7 36
97.0065 0.4 20
98.0151 2.6 135
99.0102 2.1 109
99.0222 0.4 20
100.0185 1 52
110.0108 0.4 20
111.0104 1 52
113.0386 9.5 494
114.0335 2 104
114.0455 0.8 41
115.055 0.5 26
122.9981 0.5 26
140.0503 1.9 98
//