ACCESSION: MSBNK-Antwerp_Univ-AN122238
RECORD_TITLE: ((((((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-methylacrylate); LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+
DATE: 2021.08.17
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1222
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: ((((((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-methylacrylate)
CH$NAME: 2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyloxy-2,1-ethanediyloxy-2,1-ethanediyl) ester
CH$NAME: 2-[2-[2-[4-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C35H48O10
CH$EXACT_MASS: 628.3247
CH$SMILES: CC(C1=CC=C(OCCOCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOCCOCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C35H48O10/c1-27(2)33(36)44-25-21-40-17-15-38-19-23-42-31-11-7-29(8-12-31)35(5,6)30-9-13-32(14-10-30)43-24-20-39-16-18-41-22-26-45-34(37)28(3)4/h7-14H,1,3,15-26H2,2,4-6H3
CH$LINK: CAS
56744-46-8
CH$LINK: PUBCHEM
CID:92522
CH$LINK: INCHIKEY
MUEIBZIYMWAANR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83529
CH$LINK: COMPTOX
DTXSID5069124
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1398
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 10/90 at 1.5 min, 5/95 at 5 min, 5/95 at 7.5 min, 80/20 at 7.6 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.212 min
MS$FOCUSED_ION: BASE_PEAK 646.3676
MS$FOCUSED_ION: PRECURSOR_M/Z 646.3586
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 430360.02
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-03di-0922000000-a1e06c20b4613041d25a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0339 C4H5O+ 1 69.0335 5.37
71.0851 C5H11+ 1 71.0855 -6.26
107.0483 C7H7O+ 1 107.0491 -7.66
113.0602 C6H9O2+ 1 113.0597 4.33
135.08 C9H11O+ 1 135.0804 -3.12
157.0839 C8H13O3+ 1 157.0859 -12.74
161.095 C11H13O+ 1 161.0961 -7.04
162.0998 C3H16NO6+ 1 162.0972 16.14
187.1099 C13H15O+ 1 187.1117 -9.93
205.1205 C13H17O2+ 2 205.1223 -8.78
223.1347 C16H17N+ 3 223.1356 -3.98
249.1475 C15H21O3+ 3 249.1485 -3.98
291.1578 C17H23O4+ 4 291.1591 -4.33
292.1616 C9H26NO9+ 3 292.1602 4.63
293.1741 C17H25O4+ 4 293.1747 -2.02
335.1843 C19H27O5+ 5 335.1853 -3.06
336.1876 C26H24+ 5 336.1873 0.92
379.2109 C21H31O6+ 4 379.2115 -1.65
380.2136 C28H28O+ 4 380.2135 0.46
411.2175 C25H31O5+ 6 411.2166 2.11
646.3568 C35H52NO10+ 1 646.3586 -2.74
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.0339 7241.3 29
71.0851 255.5 1
107.0483 384.9 1
113.0602 246200.9 999
135.08 4407.1 17
157.0839 1597.8 6
161.095 5791.5 23
162.0998 268.2 1
187.1099 513.8 2
205.1205 4341.1 17
223.1347 513.2 2
249.1475 447.5 1
291.1578 62130.7 252
292.1616 4188.1 16
293.1741 349 1
335.1843 50977.2 206
336.1876 2502.9 10
379.2109 13214.9 53
380.2136 1330.1 5
411.2175 261.7 1
646.3568 2681.7 10
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