ACCESSION: MSBNK-CASMI_2016-SM837851
RECORD_TITLE: 2,4-Dichlorophenoxyacetic acid; 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 8378

CH$NAME: 2,4-Dichlorophenoxyacetic acid
CH$NAME: 2-(2,4-dichlorophenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆Cl₂O₃
CH$EXACT_MASS: 219.96940
CH$SMILES: OC(=O)COc1ccc(Cl)cc1Cl
CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
CH$LINK: CAS 94-75-7
CH$LINK: CHEBI 28854
CH$LINK: KEGG C03664
CH$LINK: PUBCHEM CID:1486
CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1441
CH$LINK: COMPTOX DTXSID0020442

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 10.262 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.9621
MS$FOCUSED_ION: PRECURSOR_M/Z 218.9621
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$SPLASH: splash10-03di-0900000000-6e3b873d7e2075a6278c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9795 C6H2ClO- 1 124.98 -3.73
  160.9566 C6H3Cl2O- 1 160.9566 -0.31
  218.9621 C8H5Cl2O3- 1 218.9621 -0.25
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  124.9795 1172732 32
  160.9566 35765548 999
  218.9621 381280.7 10
//