ACCESSION: MSBNK-Eawag-EQ307105
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0ab9-9200000000-cc36aaee7c70d8e92f96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
53.0387 C4H5+ 1 53.0386 2.33
55.0543 C4H7+ 1 55.0542 1.7
57.0699 C4H9+ 1 57.0699 0.93
59.0492 C3H7O+ 1 59.0491 0.99
67.0542 C5H7+ 1 67.0542 0.2
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 0.34
71.0491 C4H7O+ 1 71.0491 0.12
73.0648 C4H9O+ 1 73.0648 -0.29
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 -0.21
83.0855 C6H11+ 1 83.0855 0.16
87.044 C4H7O2+ 1 87.0441 -0.07
91.0542 C7H7+ 1 91.0542 -0.62
93.0697 C7H9+ 1 93.0699 -1.9
95.0491 C6H7O+ 1 95.0491 -0.64
95.0855 C7H11+ 1 95.0855 0.14
101.0961 C6H13O+ 1 101.0961 -0.21
103.0543 C8H7+ 1 103.0542 0.61
105.0699 C8H9+ 1 105.0699 0.22
107.0491 C7H7O+ 1 107.0491 0.08
108.057 C7H8O+ 1 108.057 0.5
111.0804 C7H11O+ 1 111.0804 -0.01
121.0648 C8H9O+ 1 121.0648 -0.26
123.0804 C8H11O+ 1 123.0804 -0.26
129.091 C7H13O2+ 1 129.091 0.34
131.0854 C10H11+ 1 131.0855 -0.74
133.101 C10H13+ 1 133.1012 -0.95
135.0802 C9H11O+ 1 135.0804 -2.08
146.0727 C10H10O+ 1 146.0726 0.71
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0023 53352 19
53.0387 154330.2 56
55.0543 2720291.4 999
57.0699 852594.7 313
59.0492 1497851.1 550
67.0542 135233.4 49
69.0335 111544.8 40
69.0699 272025.1 99
71.0491 138324.9 50
73.0648 2081631 764
79.0542 81618.2 29
81.0699 11574.7 4
83.0855 2178813.8 800
87.044 233495.2 85
91.0542 24721.3 9
93.0697 92099 33
95.0491 61206.2 22
95.0855 378055.8 138
101.0961 27364.5 10
103.0543 16729.4 6
105.0699 270931 99
107.0491 71233.3 26
108.057 501791.7 184
111.0804 148089.1 54
121.0648 78687.8 28
123.0804 1177301.3 432
129.091 361486.8 132
131.0854 23575.4 8
133.101 29559.2 10
135.0802 39829.3 14
146.0727 61118.4 22
//
