ACCESSION: MSBNK-Antwerp_Univ-AN123139
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-3,1-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 1231
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate)
CH$NAME: (1-Methylethylidene)bis(4,1-phenyleneoxy-3,1-propanediyl) bismethacrylate
CH$NAME: 3-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C29H36O6
CH$EXACT_MASS: 480.2512
CH$SMILES: CC(C1=CC=C(OCCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3
CH$LINK: CAS
27689-12-9
CH$LINK: PUBCHEM
CID:94384
CH$LINK: INCHIKEY
OPZLDVPRAIERSE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
85178
CH$LINK: COMPTOX
DTXSID20950351
AC$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 51-1317
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 5.101 min
MS$FOCUSED_ION: BASE_PEAK 498.2938
MS$FOCUSED_ION: PRECURSOR_M/Z 498.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 555391.93
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: splash10-00or-4900000000-665c978bb7d6ec3ea126
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.055 C4H7+ 1 55.0542 13.21
57.0343 C3H5O+ 1 57.0335 14.52
59.0499 C3H7O+ 1 59.0491 13.2
69.0348 C4H5O+ 1 69.0335 18.53
71.0498 C4H7O+ 1 71.0491 8.72
81.0699 C6H9+ 1 81.0699 0.45
91.0538 C7H7+ 1 91.0542 -4.33
99.0428 C5H7O2+ 1 99.0441 -12.18
105.0701 C8H9+ 1 105.0699 1.84
107.0491 C7H7O+ 1 107.0491 -0.58
109.0633 C7H9O+ 1 109.0648 -13.36
119.0843 C9H11+ 1 119.0855 -10.37
127.0754 C7H11O2+ 1 127.0754 0.24
133.0652 C9H9O+ 1 133.0648 3.03
135.0791 C9H11O+ 1 135.0804 -10.21
147.0798 C10H11O+ 1 147.0804 -4.22
148.0833 C2H14NO6+ 1 148.0816 11.98
175.1112 C12H15O+ 1 175.1117 -2.91
176.1144 C4H18NO6+ 1 176.1129 8.74
187.1118 C13H15O+ 1 187.1117 0.31
233.1198 C17H15N+ 2 233.1199 -0.56
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.055 478.5 1
57.0343 285.1 1
59.0499 575.9 2
69.0348 121958.8 506
71.0498 368.9 1
81.0699 410.2 1
91.0538 324.3 1
99.0428 1006.5 4
105.0701 255.1 1
107.0491 755.7 3
109.0633 251.8 1
119.0843 244.9 1
127.0754 240705.6 999
133.0652 653.6 2
135.0791 837.6 3
147.0798 4650.8 19
148.0833 499.7 2
175.1112 19322.9 80
176.1144 1125.4 4
187.1118 500.8 2
233.1198 675.2 2
//
