ACCESSION: MSBNK-LCSB-LU043002
RECORD_TITLE: Quizalofop-ethyl; LC-ESI-QFT; MS2; CE: 30; 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 430
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 10194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10192
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Quizalofop-ethyl
CH$NAME: ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇ClN₂O₄
CH$EXACT_MASS: 372.0877
CH$SMILES: CCOC(=O)C(C)OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1
CH$IUPAC: InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3
CH$LINK: CAS 76578-12-6
CH$LINK: CHEBI 81807
CH$LINK: KEGG C18530
CH$LINK: PUBCHEM CID:53518
CH$LINK: INCHIKEY OSUHJPCHFDQAIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48336

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.435 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 373.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8921256.1875
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$SPLASH: splash10-0002-0090000000-df23c856d7ee5827524c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 2 55.0178 0.54
  72.0808 C4H10N+ 1 72.0808 -0.22
  73.0284 C3H5O2+ 2 73.0284 0
  73.0647 C4H9O+ 2 73.0648 -1.05
  91.0542 C7H7+ 1 91.0542 0.25
  111.0441 C6H7O2+ 2 111.0441 0.82
  119.0491 C8H7O+ 2 119.0491 0.06
  121.0284 C7H5O2+ 2 121.0284 0.19
  121.0648 C8H9O+ 2 121.0648 -0.25
  147.0439 C9H7O2+ 3 147.0441 -0.94
  163.0069 C8H4ClN2+ 2 163.0058 7.25
  180.0086 C8H5ClN2O+ 2 180.0085 0.61
  181.0163 C8H6ClN2O+ 3 181.0163 -0.3
  207.0916 C14H11N2+ 4 207.0917 -0.29
  208.0988 C14H12N2+ 4 208.0995 -3.12
  235.0864 C15H11N2O+ 4 235.0866 -0.77
  236.0944 C15H12N2O+ 4 236.0944 -0.03
  243.0684 C14H12ClN2+ 4 243.0684 0.3
  244.0397 C13H9ClN2O+ 3 244.0398 -0.58
  249.0662 C15H9N2O2+ 3 249.0659 1.26
  253.0527 C15H10ClN2+ 4 253.0527 -0.17
  255.0319 C14H8ClN2O+ 3 255.032 -0.39
  256.0397 C14H9ClN2O+ 3 256.0398 -0.37
  257.0477 C14H10ClN2O+ 3 257.0476 0.19
  270.0196 C14H7ClN2O2+ 3 270.0191 1.97
  271.0633 C15H12ClN2O+ 3 271.0633 -0.02
  272.0345 C14H9ClN2O2+ 2 272.0347 -0.81
  273.0425 C14H10ClN2O2+ 2 273.0425 -0.29
  281.0474 C16H10ClN2O+ 3 281.0476 -0.83
  284.0355 C15H9ClN2O2+ 2 284.0347 2.64
  299.0582 C16H12ClN2O2+ 2 299.0582 0.02
  327.0536 C17H12ClN2O3+ 1 327.0531 1.44
  345.0639 C17H14ClN2O4+ 1 345.0637 0.82
  373.095 C19H18ClN2O4+ 1 373.095 0.21
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0179 5082.8 1
  72.0808 8184.9 1
  73.0284 16222.9 3
  73.0647 8895.2 1
  91.0542 427372.2 84
  111.0441 5078.8 1
  119.0491 116290.5 23
  121.0284 126629.4 25
  121.0648 23705.5 4
  147.0439 6639.8 1
  163.0069 15576 3
  180.0086 8511.5 1
  181.0163 31707.2 6
  207.0916 16788.8 3
  208.0988 7389.2 1
  235.0864 10916 2
  236.0944 100823.9 19
  243.0684 141080.5 27
  244.0397 23875.2 4
  249.0662 7550.2 1
  253.0527 23039.6 4
  255.0319 56471.2 11
  256.0397 9363.5 1
  257.0477 7588.3 1
  270.0196 14077.5 2
  271.0633 654299 129
  272.0345 178986.7 35
  273.0425 82813.3 16
  281.0474 46241.9 9
  284.0355 11663 2
  299.0582 5037746 999
  327.0536 31649 6
  345.0639 93526.2 18
  373.095 423463.6 83
//