ACCESSION: MSBNK-Eawag-EQ307106
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0a4i-9100000000-ce28ed926945c33079d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
53.0387 C4H5+ 1 53.0386 2.52
55.0543 C4H7+ 1 55.0542 1.51
57.0699 C4H9+ 1 57.0699 1.11
59.0492 C3H7O+ 1 59.0491 0.99
67.0543 C5H7+ 1 67.0542 0.8
69.0335 C4H5O+ 1 69.0335 -0.45
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 -0.44
73.0648 C4H9O+ 1 73.0648 -0.29
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 -0.08
83.0855 C6H11+ 1 83.0855 0.16
87.0441 C4H7O2+ 1 87.0441 0.28
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.14
95.0493 C6H7O+ 1 95.0491 1.14
95.0856 C7H11+ 1 95.0855 0.35
103.0543 C8H7+ 1 103.0542 0.52
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 0.08
108.057 C7H8O+ 1 108.057 0.31
111.0806 C7H11O+ 1 111.0804 0.98
121.0648 C8H9O+ 1 121.0648 -0.26
123.0804 C8H11O+ 1 123.0804 -0.42
129.091 C7H13O2+ 1 129.091 -0.2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0023 93452.9 39
53.0387 130116.8 55
55.0543 2350495.1 999
57.0699 546115.3 232
59.0492 1266025.1 538
67.0543 142518.6 60
69.0335 136870.8 58
69.0699 143144.7 60
71.0491 23859.2 10
73.0648 1116519.1 474
79.0542 166718.7 70
81.0699 23719.9 10
83.0855 737878.8 313
87.0441 170723.2 72
91.0542 24463.9 10
93.0699 64294.1 27
95.0493 122183.5 51
95.0856 274163 116
103.0543 25288.3 10
105.0699 200777.4 85
107.0491 160988.6 68
108.057 629372.1 267
111.0806 27866.1 11
121.0648 90663.9 38
123.0804 492584.4 209
129.091 26803.8 11
//
