ACCESSION: MSBNK-Antwerp_Univ-AN122239
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: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1213
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 324519.26
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-1900000000-c16d6ff56be5c9705ac2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.034 C4H5O+ 1 69.0335 6.75
87.0445 C4H7O2+ 1 87.0441 4.81
89.0588 C4H9O2+ 1 89.0597 -10.4
91.0537 C7H7+ 1 91.0542 -5.48
105.0695 C8H9+ 1 105.0699 -3.19
107.0491 C7H7O+ 1 107.0491 -0.41
113.0602 C6H9O2+ 1 113.0597 4.72
119.0869 C9H11+ 1 119.0855 11.8
121.0651 C8H9O+ 1 121.0648 2.18
131.0493 C9H7O+ 1 131.0491 0.87
131.0857 C10H11+ 1 131.0855 1.3
133.0638 C9H9O+ 1 133.0648 -7.37
133.1002 C10H13+ 1 133.1012 -7.31
135.08 C9H11O+ 1 135.0804 -3.38
136.0836 CH14NO6+ 1 136.0816 14.78
143.0841 C11H11+ 1 143.0855 -10.12
157.0848 C8H13O3+ 2 157.0859 -7.21
159.0798 C11H11O+ 1 159.0804 -3.81
161.095 C11H13O+ 1 161.0961 -6.92
177.0917 C11H13O2+ 1 177.091 3.73
187.1107 C13H15O+ 1 187.1117 -5.6
205.1196 C13H17O2+ 2 205.1223 -13.34
291.1581 C17H23O4+ 4 291.1591 -3.51
292.16 C9H26NO9+ 3 292.1602 -0.69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
69.034 38586.6 174
87.0445 404.6 1
89.0588 403.2 1
91.0537 695.6 3
105.0695 1283.6 5
107.0491 2053.6 9
113.0602 220647.4 999
119.0869 306.1 1
121.0651 630.6 2
131.0493 304.3 1
131.0857 551.2 2
133.0638 2651.1 12
133.1002 1217.9 5
135.08 13774.3 62
136.0836 270.4 1
143.0841 374.6 1
157.0848 289.5 1
159.0798 389.8 1
161.095 13910.5 62
177.0917 258.8 1
187.1107 471.1 2
205.1196 2072 9
291.1581 3179.6 14
292.16 238.4 1
//
