MassBank Record: SM842156



 MCPA; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM842156
RECORD_TITLE: MCPA; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8421

CH$NAME: MCPA CH$NAME: 2-(4-chloro-2-methylphenoxy)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9ClO3 CH$EXACT_MASS: 200.02402 CH$SMILES: Cc1cc(Cl)ccc1OCC(O)=O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: CHEBI 50099 CH$LINK: KEGG C18528 CH$LINK: PUBCHEM CID:7204 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6935
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.378 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 199.0167 MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 MS$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: splash10-0006-0900000000-317245194cfbfd9f6a04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.016 C7H6Cl- 1 125.0164 -3.18 140.0034 C7H5ClO- 1 140.0034 -0.28 141.0112 C7H6ClO- 1 141.0113 -0.47 155.027 C8H8ClO- 1 155.0269 0.24 199.0168 C9H8ClO3- 1 199.0167 0.03 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.016 218311.6 5 140.0034 87346.2 2 141.0112 39279268 999 155.027 343506.1 8 199.0168 1239307.5 31 //