MassBank Record: MSBNK-BAFG-CSL23111015764
ACCESSION: MSBNK-BAFG-CSL23111015764
RECORD_TITLE: Quinmerac; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-03di-9200000000-533df6ae578af6731817
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
37.0071 1.4 59
38.0155 1.1 46
39.0231 2.8 118
46.9678 0.9 38
48.9836 1.3 55
49.0072 0.7 29
50.0152 2.3 97
51.0234 1.5 63
59.9996 1.3 55
61.0072 9.8 414
62.0154 20.2 855
63.0231 21.9 927
64.0186 2.6 110
64.0301 1.3 55
65.0383 1.9 80
72.9842 4.7 198
73.0073 1.7 71
74.0152 8.3 351
75.0115 0.5 21
75.0231 2.4 101
76.0189 0.6 25
76.0311 0.5 21
77.0387 0.4 16
83.9991 0.7 29
85.007 3.3 139
86.0154 10.2 431
87.0114 1.1 46
87.0224 13.5 571
88.0191 4.4 186
88.0305 12.6 533
89.038 2.6 110
90.0335 0.9 38
96.9837 1.8 76
98.015 2.1 88
98.9998 0.9 38
99.0099 1.6 67
99.0214 0.8 33
100.0181 0.8 33
110.0112 0.5 21
111.0117 0.6 25
112.0182 0.8 33
113.0387 23.6 999
114.0341 4.2 177
114.0459 2.3 97
115.0546 1.1 46
122.9995 1 42
138.0344 0.4 16
140.0491 5.4 228
//