ACCESSION: MSBNK-LCSB-LU107652
RECORD_TITLE: Clofibric acid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1076
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 4715
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4712

CH$NAME: Clofibric acid
CH$NAME: 2-(4-chlorophenoxy)-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClO₃
CH$EXACT_MASS: 214.0397
CH$SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
CH$LINK: CAS 882-09-7
CH$LINK: CHEBI 34648
CH$LINK: KEGG C13700
CH$LINK: PUBCHEM CID:2797
CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2695

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.227 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 193.087
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9732450.308594
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$SPLASH: splash10-004i-2900000000-e74da7645805d4f132b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0295 C4H5O2- 1 85.0295 0.11
  93.0346 C6H5O- 1 93.0346 0.09
  126.9956 C6H4ClO- 1 126.9956 -0.26
  169.0425 C9H10ClO- 1 169.0426 -0.59
  213.0322 C10H10ClO3- 1 213.0324 -0.81
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  85.0295 502557.2 184
  93.0346 222251 81
  126.9956 2727569.8 999
  169.0425 6506 2
  213.0322 5729.5 2
//