ACCESSION: MSBNK-Eawag-EQ307103
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-05cr-9400000000-008385b887cc6ac6d748
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.89
55.0543 C4H7+ 1 55.0542 1.88
57.0336 C3H5O+ 1 57.0335 2.43
57.0699 C4H9+ 1 57.0699 1.28
59.0492 C3H7O+ 1 59.0491 0.99
67.0542 C5H7+ 1 67.0542 -0.7
69.0335 C4H5O+ 1 69.0335 -0.45
69.0699 C5H9+ 1 69.0699 -0.1
71.0491 C4H7O+ 1 71.0491 0.12
73.0648 C4H9O+ 1 73.0648 0.12
79.0543 C6H7+ 1 79.0542 0.8
81.07 C6H9+ 1 81.0699 1.03
83.0855 C6H11+ 1 83.0855 0.28
87.0441 C4H7O2+ 1 87.0441 0.51
93.07 C7H9+ 1 93.0699 1.22
95.0856 C7H11+ 1 95.0855 0.56
101.0961 C6H13O+ 1 101.0961 0.18
105.07 C8H9+ 1 105.0699 1.36
107.0491 C7H7O+ 1 107.0491 -0.48
108.057 C7H8O+ 1 108.057 0.4
111.0805 C7H11O+ 1 111.0804 0.35
119.0857 C9H11+ 1 119.0855 1.37
121.0648 C8H9O+ 1 121.0648 -0.18
123.0804 C8H11O+ 1 123.0804 -0.01
129.091 C7H13O2+ 1 129.091 0.19
133.1014 C10H13+ 1 133.1012 1.38
135.0805 C9H11O+ 1 135.0804 0.73
161.0962 C11H13O+ 1 161.0961 0.49
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0387 80168.3 15
55.0543 1565394.3 305
57.0336 78823.4 15
57.0699 792342.1 154
59.0492 854226.2 166
67.0542 28883.8 5
69.0335 15995.7 3
69.0699 256051 50
71.0491 269433.8 52
73.0648 1352212.6 264
79.0543 17910.3 3
81.07 15990.6 3
83.0855 5112038.3 999
87.0441 172394.9 33
93.07 27110.2 5
95.0856 132853.9 25
101.0961 145812.2 28
105.07 25116.9 4
107.0491 13770.6 2
108.057 68124.8 13
111.0805 159337.8 31
119.0857 14051.9 2
121.0648 16848.3 3
123.0804 1982589.5 387
129.091 3260902.5 637
133.1014 62372.6 12
135.0805 59686.2 11
161.0962 150855.4 29
//
