ACCESSION: MSBNK-Eawag-EQ329502
RECORD_TITLE: Bexarotene; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3295
CH$NAME: Bexarotene
CH$NAME: 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H28O2
CH$EXACT_MASS: 348.20893
CH$SMILES: CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
CH$LINK: CAS
153559-49-0
CH$LINK: KEGG
D03106
CH$LINK: PUBCHEM
CID:82146
CH$LINK: INCHIKEY
NAVMQTYZDKMPEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
74139
CH$LINK: COMPTOX
DTXSID1040619
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 349.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 349.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-0002-0029000000-e65f7a4f9e6ecad40c0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -0.68
83.0856 C6H11+ 1 83.0855 0.4
105.0699 C8H9+ 1 105.0699 0.41
109.1013 C8H13+ 1 109.1012 0.85
111.1168 C8H15+ 1 111.1168 -0.51
129.0698 C10H9+ 1 129.0699 -0.28
131.0857 C10H11+ 1 131.0855 1.02
135.044 C8H7O2+ 1 135.0441 -0.56
143.0856 C11H11+ 1 143.0855 0.72
145.101 C11H13+ 1 145.1012 -1.29
147.0439 C9H7O2+ 1 147.0441 -0.79
149.0596 C9H9O2+ 1 149.0597 -0.44
157.1012 C12H13+ 1 157.1012 0.21
163.0752 C10H11O2+ 1 163.0754 -1.02
171.1166 C13H15+ 1 171.1168 -1.38
193.1012 C15H13+ 1 193.1012 0.28
207.1168 C16H15+ 1 207.1168 -0.18
221.1324 C17H17+ 1 221.1325 -0.21
227.1793 C17H23+ 1 227.1794 -0.56
235.1483 C18H19+ 1 235.1481 0.91
237.0909 C16H13O2+ 1 237.091 -0.36
239.1067 C16H15O2+ 1 239.1067 -0.03
249.1641 C19H21+ 1 249.1638 1.38
251.1067 C17H15O2+ 1 251.1067 -0.02
261.1273 C19H17O+ 1 261.1274 -0.54
265.1223 C18H17O2+ 1 265.1223 0.01
275.1431 C20H19O+ 1 275.143 0.07
279.1379 C19H19O2+ 1 279.138 -0.09
280.1461 C19H20O2+ 1 280.1458 1.28
281.1537 C19H21O2+ 1 281.1536 0.37
293.1535 C20H21O2+ 1 293.1536 -0.29
304.2153 C18H28N2O2+ 1 304.2145 2.5
305.1901 C22H25O+ 1 305.19 0.29
307.1686 C21H23O2+ 1 307.1693 -2.14
319.17 C22H23O2+ 1 319.1693 2.42
331.2059 C24H27O+ 1 331.2056 0.81
334.1925 C23H26O2+ 1 334.1927 -0.66
349.2161 C24H29O2+ 1 349.2162 -0.42
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
69.0698 1872118.8 28
83.0856 83383 1
105.0699 120334.8 1
109.1013 72760.1 1
111.1168 2594806 38
129.0698 74281.1 1
131.0857 98658.5 1
135.044 192966.5 2
143.0856 99345.3 1
145.101 182404.9 2
147.0439 590091.8 8
149.0596 350993.3 5
157.1012 165636.4 2
163.0752 95202.7 1
171.1166 221175.2 3
193.1012 146530.2 2
207.1168 227459.5 3
221.1324 86903.7 1
227.1793 1401019.5 21
235.1483 318066.4 4
237.0909 171588 2
239.1067 328351 4
249.1641 169662.8 2
251.1067 1969099.6 29
261.1273 72579.5 1
265.1223 2490911 37
275.1431 85804.6 1
279.1379 6630015 99
280.1461 119446 1
281.1537 148650.6 2
293.1535 3325059.2 49
304.2153 87791.2 1
305.1901 251531 3
307.1686 128736.2 1
319.17 71279 1
331.2059 230996.5 3
334.1925 1256904.2 18
349.2161 66557084 999
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