ACCESSION: MSBNK-LCSB-LU028603
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 286
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10288
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10286
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cloquintocet-mexyl
CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₂ClNO₃
CH$EXACT_MASS: 335.1288
CH$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 6343-10-8
CH$LINK: CHEBI 143155
CH$LINK: PUBCHEM CID:93528
CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84430

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.582 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 48696780.25
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 2.99.2

PK$SPLASH: splash10-002f-0920000000-a84d2bca683a90d5dcc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.13
  151.0183 C8H6ClN+ 2 151.0183 0
  179.0132 C9H6ClNO+ 2 179.0132 -0.1
  180.021 C9H7ClNO+ 2 180.0211 -0.59
  191.0134 C10H6ClNO+ 2 191.0132 0.61
  192.021 C10H7ClNO+ 2 192.0211 -0.32
  220.016 C11H7ClNO2+ 3 220.016 -0.01
  238.0265 C11H9ClNO3+ 2 238.0265 -0.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 1418749.4 87
  151.0183 23958.4 1
  179.0132 12463432 764
  180.021 101168.9 6
  191.0134 16821.6 1
  192.021 16284951 999
  220.016 695616.2 42
  238.0265 6767517.5 415
//