ACCESSION: MSBNK-UFZ-UF407753
RECORD_TITLE: Gemfibrozil; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4077

CH$NAME: Gemfibrozil
CH$NAME: 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.1569
CH$SMILES: CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
CH$LINK: CAS 25812-30-0
CH$LINK: CHEBI 5296
CH$LINK: KEGG C07020
CH$LINK: PUBCHEM CID:3463
CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3345
CH$LINK: COMPTOX DTXSID0020652

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.046 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1496
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 2.2.1

PK$SPLASH: splash10-00di-0900000000-a08267bdc97edb1a2601
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0658 C8H9O- 1 121.0659 -0.84
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
121.0658 6345.9 999
//