ACCESSION: MSBNK-Eawag-EQ307102
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 233.1536
MS$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: splash10-0059-8900000000-8684ba342d3eb0a7f602
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.7
55.0543 C4H7+ 1 55.0542 1.33
57.0335 C3H5O+ 1 57.0335 0.68
57.0699 C4H9+ 1 57.0699 0.76
59.0492 C3H7O+ 1 59.0491 0.99
69.0699 C5H9+ 1 69.0699 0.34
71.0491 C4H7O+ 1 71.0491 -0.3
73.0648 C4H9O+ 1 73.0648 -0.16
83.0855 C6H11+ 1 83.0855 0.16
87.0441 C4H7O2+ 1 87.0441 0.05
95.0856 C7H11+ 1 95.0855 0.35
101.0962 C6H13O+ 1 101.0961 0.78
105.0701 C8H9+ 1 105.0699 2.22
108.0571 C7H8O+ 1 108.057 1.24
111.0804 C7H11O+ 1 111.0804 -0.01
123.0804 C8H11O+ 1 123.0804 -0.09
129.091 C7H13O2+ 1 129.091 0.19
135.0805 C9H11O+ 1 135.0804 0.51
161.0961 C11H13O+ 1 161.0961 0.36
191.1797 C14H23+ 1 191.1794 1.53
205.159 C14H21O+ 1 205.1587 1.6
233.1539 C15H21O2+ 1 233.1536 1.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0387 62771.8 6
55.0543 818816 78
57.0335 23477.4 2
57.0699 420237.3 40
59.0492 568082.9 54
69.0699 144706.2 13
71.0491 253423 24
73.0648 577859.3 55
83.0855 9690054.3 927
87.0441 86710.9 8
95.0856 19061.1 1
101.0962 222457.8 21
105.0701 11929.1 1
108.0571 21640.3 2
111.0804 138476.8 13
123.0804 2560838.6 245
129.091 10435780.7 999
135.0805 89700.1 8
161.0961 295261.4 28
191.1797 24074.8 2
205.159 109388.4 10
233.1539 21363.1 2
//
