ACCESSION: MSBNK-Eawag-EQ307101
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 15; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 233.1536
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1642
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: splash10-0059-6910000000-0ad597adcb83e9f4e4ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.38
55.0543 C4H7+ 1 55.0542 1.15
57.0336 C3H5O+ 1 57.0335 2.26
57.0699 C4H9+ 1 57.0699 0.93
59.0492 C3H7O+ 1 59.0491 0.49
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 -0.58
73.0648 C4H9O+ 1 73.0648 -0.57
83.0855 C6H11+ 1 83.0855 -0.08
87.0441 C4H7O2+ 1 87.0441 0.74
101.0961 C6H13O+ 1 101.0961 -0.21
111.0804 C7H11O+ 1 111.0804 -0.19
123.0804 C8H11O+ 1 123.0804 -0.34
129.091 C7H13O2+ 1 129.091 0.03
135.0803 C9H11O+ 1 135.0804 -1.05
161.0962 C11H13O+ 1 161.0961 0.55
191.1795 C14H23+ 1 191.1794 0.33
205.1588 C14H21O+ 1 205.1587 0.58
233.1536 C15H21O2+ 1 233.1536 0.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0386 56018.8 4
55.0543 537523.1 40
57.0336 15440.9 1
57.0699 187102.8 13
59.0492 290492.2 21
69.0699 19297.9 1
71.0491 90394 6
73.0648 184196.1 13
83.0855 10688844 799
87.0441 15431.1 1
101.0961 84296.4 6
111.0804 63922.9 4
123.0804 2335738 174
129.091 13352077.3 999
135.0803 109348.6 8
161.0962 197039.8 14
191.1795 21418.7 1
205.1588 1315103.8 98
233.1536 986077.3 73
//
