ACCESSION: MSBNK-Antwerp_Univ-AN122237
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: 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 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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1482
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 489647.39
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: splash10-03dj-0935006000-dc7d6b4e976647a00b6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 -0.24
89.0602 C4H9O2+ 1 89.0597 5.41
113.0602 C6H9O2+ 1 113.0597 4.58
121.0644 C8H9O+ 1 121.0648 -3.59
135.0797 C9H11O+ 1 135.0804 -5.25
157.0854 C8H13O3+ 2 157.0859 -3.55
159.1156 C12H15+ 1 159.1168 -7.86
161.0951 C11H13O+ 1 161.0961 -6.37
162.0974 C3H16NO6+ 2 162.0972 0.85
201.1255 C14H17O+ 2 201.1274 -9.22
205.1221 C13H17O2+ 1 205.1223 -1.02
249.1491 C15H21O3+ 3 249.1485 2.43
291.1579 C17H23O4+ 4 291.1591 -4.01
292.1609 C9H26NO9+ 3 292.1602 2.33
293.1763 C20H23NO+ 4 293.1774 -3.8
319.1363 C24H17N+ 4 319.1356 2.34
335.1865 C19H27O5+ 6 335.1853 3.59
336.1878 C26H24+ 5 336.1873 1.53
379.211 C21H31O6+ 4 379.2115 -1.42
380.2139 C28H28O+ 4 380.2135 1.12
455.2384 C34H31O+ 5 455.2369 3.13
629.3298 C35H49O10+ 2 629.332 -3.51
630.3377 C35H50O10+ 2 630.3398 -3.39
646.3611 C35H52NO10+ 1 646.3586 3.91
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
69.0335 2636.7 16
89.0602 514.8 3
113.0602 162226.8 999
121.0644 205.1 1
135.0797 702.6 4
157.0854 297.3 1
159.1156 211.9 1
161.0951 1870.3 11
162.0974 240 1
201.1255 200.8 1
205.1221 1371.2 8
249.1491 258.7 1
291.1579 60741.6 374
292.1609 4170.4 25
293.1763 226.5 1
319.1363 214.6 1
335.1865 66409.3 408
336.1878 6549.1 40
379.211 23154.3 142
380.2139 1871.7 11
455.2384 245.7 1
629.3298 1913.9 11
630.3377 250.5 1
646.3611 115127.9 708
//
