ACCESSION: MSBNK-Antwerp_Univ-AN122637
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12-tetraoxatetradecane-14,1-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 1226
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12-tetraoxatetradecane-14,1-diyl) bis(2-methylacrylate)
CH$NAME: Bismethacrylic acid isopropylidenebis[(4,1-phenylene)(oxyethyleneoxyethyleneoxyethyleneoxyethyleneoxyethylene)] ester
CH$NAME: 2-[2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C43H64O14
CH$EXACT_MASS: 804.4296
CH$SMILES: CC(C1=CC=C(OCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C43H64O14/c1-35(2)41(44)56-33-29-52-25-21-48-17-15-46-19-23-50-27-31-54-39-11-7-37(8-12-39)43(5,6)38-9-13-40(14-10-38)55-32-28-51-24-20-47-16-18-49-22-26-53-30-34-57-42(45)36(3)4/h7-14H,1,3,15-34H2,2,4-6H3
CH$LINK: PUBCHEM
CID:11136546
CH$LINK: INCHIKEY
DOXBBOVOUUITPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9311662
AC$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 54-1208
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 4.116 min
MS$FOCUSED_ION: BASE_PEAK 822.4729
MS$FOCUSED_ION: PRECURSOR_M/Z 822.4634
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 522203.13
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: splash10-00di-0200000090-82012da39242478e53db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0342 C4H5O+ 1 69.0335 9.88
89.0591 C4H9O2+ 1 89.0597 -6.77
113.0614 C6H9O2+ 1 113.0597 15.4
133.085 C6H13O3+ 1 133.0859 -7.1
135.079 C9H11O+ 1 135.0804 -10.33
157.0856 C8H13O3+ 2 157.0859 -2.01
161.0959 C11H13O+ 1 161.0961 -0.91
205.1213 C13H17O2+ 1 205.1223 -4.67
223.1303 C13H19O3+ 3 223.1329 -11.65
245.139 C12H21O5+ 3 245.1384 2.56
249.1472 H27NO13+ 4 249.1477 -1.87
291.1591 C17H23O4+ 5 291.1591 -0.01
293.1738 C2H31NO14+ 5 293.1739 -0.19
311.1856 C17H27O5+ 5 311.1853 1.02
335.1855 C19H27O5+ 6 335.1853 0.69
336.1863 C11H30NO10+ 6 336.1864 -0.48
379.2098 C21H31O6+ 6 379.2115 -4.55
380.2151 C28H28O+ 6 380.2135 4.31
423.2368 C23H35O7+ 6 423.2377 -2.19
424.241 C30H32O2+ 6 424.2397 3.13
467.2659 C28H37NO5+ 8 467.2666 -1.51
511.2883 C37H37NO+ 9 511.287 2.62
805.4352 C43H65O14+ 2 805.4369 -2.15
806.4424 C43H66O14+ 2 806.4447 -2.85
822.4644 C43H68NO14+ 1 822.4634 1.21
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
69.0342 1537.5 6
89.0591 370.2 1
113.0614 61943.4 277
133.085 229.1 1
135.079 397.8 1
157.0856 922.1 4
161.0959 1407.9 6
205.1213 696.7 3
223.1303 426.9 1
245.139 305.7 1
249.1472 438 1
291.1591 670.4 3
293.1738 331.2 1
311.1856 229.2 1
335.1855 4059.2 18
336.1863 425.8 1
379.2098 4896.3 21
380.2151 1032.4 4
423.2368 3553.6 15
424.241 259.1 1
467.2659 1782.3 7
511.2883 963.5 4
805.4352 1263.3 5
806.4424 310.1 1
822.4644 223127.9 999
//
