ACCESSION: MSBNK-CASMI_2016-SM842051
RECORD_TITLE: Mecoprop; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8420

CH$NAME: Mecoprop
CH$NAME: 2-(4-chloro-2-methylphenoxy)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClO₃
CH$EXACT_MASS: 214.03967
CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O
CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
CH$LINK: CAS 93-65-2
CH$LINK: CHEBI 75704
CH$LINK: KEGG C18742
CH$LINK: PUBCHEM CID:7153
CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6886
CH$LINK: COMPTOX DTXSID9024194

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.245 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 332.0902
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0900000000-7606b6efd9a95b522368
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0112 C7H6ClO- 1 141.0113 -0.36
  169.0425 C9H10ClO- 1 169.0426 -0.68
  213.0324 C10H10ClO3- 1 213.0324 -0.03
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  141.0112 50576524 999
  169.0425 126306 2
  213.0324 872037.6 17
//