ACCESSION: MSBNK-Antwerp_Univ-AN122846
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12,15-pentaoxaheptadecane-17,1-diyl) bis(2-methylacrylate); LC-ESI-QTOF; MS2; CE: 10eV; 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 1228
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12,15-pentaoxaheptadecane-17,1-diyl) bis(2-methylacrylate)
CH$NAME: Bismethacrylic acid [dimethylmethylenebis[1,4-phenyleneoxy(3,6,9,12,15-pentaoxaheptadecane-1,17-diyl)]] ester
CH$NAME: 2-[2-[2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C47H72O16
CH$EXACT_MASS: 892.4820
CH$SMILES: CC(C1=CC=C(OCCOCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C47H72O16/c1-39(2)45(48)62-37-33-58-29-25-54-21-17-50-15-19-52-23-27-56-31-35-60-43-11-7-41(8-12-43)47(5,6)42-9-13-44(14-10-42)61-36-32-57-28-24-53-20-16-51-18-22-55-26-30-59-34-38-63-46(49)40(3)4/h7-14H,1,3,15-38H2,2,4-6H3
CH$LINK: PUBCHEM
CID:102211601
CH$LINK: INCHIKEY
GRZRVXZIMPYCAW-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1300
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.082 min
MS$FOCUSED_ION: BASE_PEAK 453.3483
MS$FOCUSED_ION: PRECURSOR_M/Z 910.5159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 174793.51
MS$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$SPLASH: splash10-03di-0200000009-45e8445d1f7d707643d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0336 C4H5O+ 1 69.0335 1.1
89.0594 C4H9O2+ 1 89.0597 -2.91
113.0595 C6H9O2+ 1 113.0597 -2.02
133.0841 C6H13O3+ 1 133.0859 -13.83
140.1791 C7H24O2+ 1 140.1771 14.6
157.0859 C8H13O3+ 2 157.0859 -0.34
161.0962 C11H13O+ 1 161.0961 0.62
187.1123 C13H15O+ 1 187.1117 3.17
205.1217 C13H17O2+ 1 205.1223 -2.82
223.133 C13H19O3+ 2 223.1329 0.8
245.136 C12H21O5+ 4 245.1384 -9.77
249.1494 C15H21O3+ 4 249.1485 3.55
291.1601 C17H23O4+ 4 291.1591 3.65
335.1831 C4H33NO15+ 7 335.1845 -4.11
379.2116 C21H31O6+ 7 379.2115 0.32
423.236 C23H35O7+ 7 423.2377 -4.2
467.2599 C35H33N+ 9 467.2608 -1.73
511.2932 C30H41NO6+ 10 511.2928 0.74
893.4833 C47H73O16+ 2 893.4893 -6.76
894.4897 C46H72NO16+ 2 894.4846 5.73
910.5192 C47H76NO16+ 1 910.5159 3.65
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.0336 818.2 8
89.0594 351.5 3
113.0595 25970.5 261
133.0841 547 5
140.1791 252 2
157.0859 408.4 4
161.0962 631.9 6
187.1123 213.8 2
205.1217 363.4 3
223.133 214.9 2
245.136 432.6 4
249.1494 454.1 4
291.1601 248.3 2
335.1831 748.9 7
379.2116 1344.3 13
423.236 1215.9 12
467.2599 557.4 5
511.2932 379.1 3
893.4833 308.8 3
894.4897 318 3
910.5192 99337.2 999
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