ACCESSION: MSBNK-LCSB-LU028604
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 60; 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 10275
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10273
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 60739405.39062
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$SPLASH: splash10-004l-0900000000-5afe43f8d17e9769951f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.26
  57.0699 C4H9+ 1 57.0699 0.07
  127.0419 C9H5N+ 1 127.0417 2.09
  128.0493 C9H6N+ 1 128.0495 -1.71
  129.0572 C9H7N+ 1 129.0573 -1.08
  146.06 C9H8NO+ 2 146.06 -0.38
  151.0184 C8H6ClN+ 2 151.0183 0.21
  158.0599 C10H8NO+ 2 158.06 -1.01
  162.0105 C9H5ClN+ 2 162.0105 -0.19
  163.0185 C9H6ClN+ 2 163.0183 1.24
  164.0261 C9H7ClN+ 2 164.0262 -0.33
  178.0053 C9H5ClNO+ 2 178.0054 -0.72
  179.0132 C9H6ClNO+ 2 179.0132 -0.1
  180.0209 C9H7ClNO+ 2 180.0211 -0.67
  190.0056 C10H5ClNO+ 2 190.0054 1.16
  191.0133 C10H6ClNO+ 2 191.0132 0.29
  192.021 C10H7ClNO+ 2 192.0211 -0.16
  194.037 C10H9ClNO+ 2 194.0367 1.31
  220.0162 C11H7ClNO2+ 3 220.016 0.82
  238.0265 C11H9ClNO3+ 2 238.0265 -0.02
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 37057.7 2
  57.0699 1481935.2 88
  127.0419 28697.7 1
  128.0493 48782.9 2
  129.0572 26854.4 1
  146.06 31825.3 1
  151.0184 616966.5 36
  158.0599 16910 1
  162.0105 265822.8 15
  163.0185 53570.2 3
  164.0261 201268.1 11
  178.0053 50004.8 2
  179.0132 16793420 999
  180.0209 358519.8 21
  190.0056 24655.7 1
  191.0133 51157.7 3
  192.021 16740389 995
  194.037 28919.2 1
  220.0162 69290.3 4
  238.0265 524392 31
//