ACCESSION: MSBNK-Eawag-EQ00381205
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3812
CH$NAME: Cloquintocet-mexyl
CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H22ClNO3
CH$EXACT_MASS: 335.1288212
CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12
CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
CH$LINK: CAS 08.10.6343
CH$LINK: CHEBI 143155
CH$LINK: PUBCHEM CID:93528
CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84430
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.722 min
MS$FOCUSED_ION: BASE_PEAK 336.1363
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-004l-0900000000-c853374c10834b81cfd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.38
  127.0415 C9H5N+ 1 127.0417 -0.85
  128.0496 C9H6N+ 1 128.0495 1.21
  144.0445 C9H6NO+ 1 144.0444 0.79
  151.0184 C8H6ClN+ 2 151.0183 0.47
  162.0105 C9H5ClN+ 2 162.0105 0.17
  164.0261 C9H7ClN+ 2 164.0262 -0.36
  178.0053 C9H5ClNO+ 2 178.0054 -0.51
  179.0132 C9H6ClNO+ 2 179.0132 0.02
  180.021 C9H7ClNO+ 2 180.0211 -0.22
  191.014 C10H6ClNO+ 1 191.0132 3.9
  192.0211 C10H7ClNO+ 2 192.0211 -0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0699 5111655.5 84
  127.0415 1110735.9 18
  128.0496 1285154.4 21
  144.0445 660139.8 10
  151.0184 19028104 314
  162.0105 7856404 129
  164.0261 2634335.8 43
  178.0053 870467.2 14
  179.0132 60434172 999
  180.021 5866722 96
  191.014 696927.4 11
  192.0211 47288296 781
//
