ACCESSION: MSBNK-Eawag-EQ307104
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0ac0-9300000000-74e1b5c007dd49af6a01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.33
55.0543 C4H7+ 1 55.0542 1.51
57.0699 C4H9+ 1 57.0699 0.93
59.0492 C3H7O+ 1 59.0491 0.83
67.0543 C5H7+ 1 67.0542 1.09
69.0336 C4H5O+ 1 69.0335 0.85
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 -0.44
73.0648 C4H9O+ 1 73.0648 -0.29
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 0.78
83.0855 C6H11+ 1 83.0855 0.04
87.0441 C4H7O2+ 1 87.0441 0.28
91.0541 C7H7+ 1 91.0542 -0.95
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 -0.01
95.0856 C7H11+ 1 95.0855 0.56
101.0962 C6H13O+ 1 101.0961 0.68
105.07 C8H9+ 1 105.0699 0.79
107.0494 C7H7O+ 1 107.0491 2.88
108.057 C7H8O+ 1 108.057 0.03
111.0805 C7H11O+ 1 111.0804 0.17
119.0854 C9H11+ 1 119.0855 -0.64
121.0647 C8H9O+ 1 121.0648 -0.51
123.0804 C8H11O+ 1 123.0804 -0.17
129.091 C7H13O2+ 1 129.091 0.11
131.0858 C10H11+ 1 131.0855 1.93
133.1011 C10H13+ 1 133.1012 -0.2
135.0803 C9H11O+ 1 135.0804 -1.05
146.0727 C10H10O+ 1 146.0726 0.78
161.0961 C11H13O+ 1 161.0961 0.36
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0387 135020 32
55.0543 2252141.4 538
57.0699 862435.9 206
59.0492 1245330.1 297
67.0543 68185.1 16
69.0336 54440.3 13
69.0699 269807.4 64
71.0491 243267.8 58
73.0648 1875584.8 448
79.0542 25233.4 6
81.0699 17216.1 4
83.0855 4178339.6 999
87.0441 248987.4 59
91.0541 17510.2 4
93.0699 46853.2 11
95.0491 20292.5 4
95.0856 241349 57
101.0962 124929.5 29
105.07 145897.6 34
107.0494 23083.6 5
108.057 167938.3 40
111.0805 161633.7 38
119.0854 26813.4 6
121.0647 48693.8 11
123.0804 1842331.1 440
129.091 1580363.2 377
131.0858 18550.5 4
133.1011 100751.1 24
135.0803 58249.3 13
146.0727 45622.5 10
161.0961 70708.2 16
//
