ACCESSION: MSBNK-Athens_Univ-AU269101
RECORD_TITLE: Gemfibrozil; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2691

CH$NAME: Gemfibrozil
CH$NAME: 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.1568946
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.905 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 251.1637
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0970000000-24c0b7cc06ab0571e4b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0797 C8H11O+ 1 123.0804 -5.84
  129.0901 C7H13O2+ 1 129.091 -7.3
  130.0943 C6[13]CH13O2+ 1 130.0949 -4.55
  161.0936 C11H13O+ 1 161.0961 -15.76
  197.1167 C11H17O3+ 1 197.1172 -2.72
  205.1577 C14H21O+ 1 205.1587 -4.83
  206.1609 C13[13]CH21O+ 1 206.1626 -8.33
  233.1532 C15H21O2+ 1 233.1536 -1.88
  234.1558 C14[13]CH21O2+ 1 234.1575 -7.25
  251.1635 C15H23O3+ 1 251.1642 -2.52
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  123.0797 3196 145
  129.0901 21972 999
  130.0943 2104 95
  161.0936 524 23
  197.1167 440 20
  205.1577 8400 381
  206.1609 1028 46
  233.1532 10548 479
  234.1558 1712 77
  251.1635 800 36
//