MassBank Record: SM846901



 quinmerac; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM846901
RECORD_TITLE: quinmerac; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8469

CH$NAME: quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H8ClNO2 CH$EXACT_MASS: 221.02436 CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 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$LINK: CHEBI 84199 CH$LINK: KEGG C18891 CH$LINK: PUBCHEM CID:91749 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82847
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.133 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.0066 MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0090000000-7aa98cf9a41a789453c0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 140.0493 C10H6N+ 1 140.0495 -1.08 141.0571 C10H7N+ 1 141.0573 -1.11 149.0152 C9H6Cl+ 1 149.0153 -0.36 176.0261 C10H7ClN+ 1 176.0262 -0.16 194.0368 C10H9ClNO+ 1 194.0367 0.31 204.021 C11H7ClNO+ 1 204.0211 -0.1 222.0316 C11H9ClNO2+ 1 222.0316 -0.33 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 140.0493 1467298.6 8 141.0571 2922280 16 149.0152 1963188 11 176.0261 6182723.5 35 194.0368 3620413 20 204.021 175601728 999 222.0316 52439308 298 //