ACCESSION: MSBNK-Antwerp_Univ-AN123704
RECORD_TITLE: 7,7,9-trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bis(2-methylacrylate); LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
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 1237
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: 7,7,9-trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bis(2-methylacrylate)
CH$NAME: Di-2-methacryloxyethyl 2,2,4-trimethylhexamethylenedicarbamate
CH$NAME: 2-[[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H38N2O8
CH$EXACT_MASS: 470.2628
CH$SMILES: CC(C(OCCOC(NCC(C)(C)CC(C)CCNC(OCCOC(C(C)=C)=O)=O)=O)=O)=C
CH$IUPAC: InChI=1S/C23H38N2O8/c1-16(2)19(26)30-10-12-32-21(28)24-9-8-18(5)14-23(6,7)15-25-22(29)33-13-11-31-20(27)17(3)4/h18H,1,3,8-15H2,2,4-7H3,(H,24,28)(H,25,29)
CH$LINK: CAS
41137-60-4
CH$LINK: PUBCHEM
CID:170472
CH$LINK: INCHIKEY
UEKHZPDUBLCUHN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
149043
CH$LINK: COMPTOX
DTXSID70866034
AC$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 54-1446
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 3.479 min
MS$FOCUSED_ION: BASE_PEAK 113.0629
MS$FOCUSED_ION: PRECURSOR_M/Z 471.2701
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 554997.85
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-0900000000-ec25cd4436fb5dfc88f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.034 C4H5O+ 1 69.0335 6.76
113.06 C6H9O2+ 1 113.0597 2.49
113.0721 C5H9N2O+ 1 113.0709 10.21
131.07 C6H11O3+ 2 131.0703 -2.2
255.1693 C13H23N2O3+ 3 255.1703 -3.87
341.2101 C22H29O3+ 4 341.2111 -2.96
385.2333 C19H33N2O6+ 2 385.2333 -0.02
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
69.034 10933.4 34
113.06 315993.3 999
113.0721 185902.7 587
131.07 4711.5 14
255.1693 6589.6 20
341.2101 340.2 1
385.2333 12937.2 40
//
