ACCESSION: MSBNK-LCSB-LU028605
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 75; 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 10248
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10246
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 59170142
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$SPLASH: splash10-004l-0900000000-1921bf5e71caf08d1ab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.4
  57.0699 C4H9+ 1 57.0699 0.27
  89.0386 C7H5+ 1 89.0386 0.21
  104.0494 C7H6N+ 1 104.0495 -0.93
  116.0494 C8H6N+ 1 116.0495 -0.62
  126.0339 C9H4N+ 1 126.0338 0.93
  127.0416 C9H5N+ 1 127.0417 -0.13
  128.0494 C9H6N+ 1 128.0495 -0.28
  129.0447 C7H10Cl+ 1 129.0466 -14.65
  129.0573 C9H7N+ 1 129.0573 0.1
  134.0601 C8H8NO+ 1 134.06 0.16
  137.0153 C8H6Cl+ 1 137.0153 0.4
  144.0445 C9H6NO+ 1 144.0444 0.54
  145.0522 C9H7NO+ 2 145.0522 -0.4
  146.0601 C9H8NO+ 1 146.06 0.15
  150.0104 C8H5ClN+ 2 150.0105 -0.73
  151.0184 C8H6ClN+ 2 151.0183 0.31
  154.0401 C5H11ClO3+ 3 154.0391 6.37
  156.0441 C10H6NO+ 2 156.0444 -1.55
  162.0105 C9H5ClN+ 2 162.0105 0.19
  163.0184 C9H6ClN+ 2 163.0183 0.3
  164.0262 C9H7ClN+ 2 164.0262 0.13
  165.0101 C9H6ClO+ 1 165.0102 -0.56
  178.0055 C9H5ClNO+ 2 178.0054 0.48
  179.0133 C9H6ClNO+ 2 179.0132 0.24
  180.021 C9H7ClNO+ 2 180.0211 -0.25
  190.0055 C10H5ClNO+ 2 190.0054 0.35
  190.0167 C11H7ClO+ 1 190.018 -6.81
  191.0131 C10H6ClNO+ 2 191.0132 -0.5
  192.0211 C10H7ClNO+ 2 192.0211 0.16
  194.0366 C10H9ClNO+ 2 194.0367 -0.58
  208.0158 C10H7ClNO2+ 3 208.016 -0.97
  238.0263 C11H9ClNO3+ 2 238.0265 -1.18
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0022 42702.9 2
  57.0699 1268000 84
  89.0386 21129.6 1
  104.0494 15436.7 1
  116.0494 46222 3
  126.0339 41205.2 2
  127.0416 314449.4 21
  128.0494 280065.1 18
  129.0447 21867.6 1
  129.0573 107195.3 7
  134.0601 88613.9 5
  137.0153 25640.1 1
  144.0445 198206.8 13
  145.0522 28260.5 1
  146.0601 131905.2 8
  150.0104 18520 1
  151.0184 4966118.5 332
  154.0401 49394.3 3
  156.0441 17701.1 1
  162.0105 1877402.9 125
  163.0184 281303 18
  164.0262 585389.9 39
  165.0101 58429.9 3
  178.0055 227037.3 15
  179.0133 14907610 999
  180.021 1396594.5 93
  190.0055 52657.8 3
  190.0167 38478.9 2
  191.0131 141533.2 9
  192.0211 11077777 742
  194.0366 151812.2 10
  208.0158 28564.4 1
  238.0263 21415.7 1
//