ACCESSION: MSBNK-Eawag-EQ307152
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3071

CH$NAME: Gemfibrozil
CH$NAME: 5-[(2,5-dimethylphenyl)oxy]-2,2-dimethylpentanoic acid
CH$NAME: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.15689
CH$SMILES: O=C(O)C(C)(C)CCCOc1cc(ccc1C)C
CH$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: KEGG D00334
CH$LINK: PUBCHEM CID:3463
CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3345
CH$LINK: COMPTOX DTXSID0020652

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-0900000000-7a9eaaae65f0e1efcbc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0659 C8H9O- 1 121.0659 0.34
  127.0764 C7H11O2- 1 127.0765 -0.18
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  121.0659 86670254.7 999
  127.0764 2477883.4 28
//