ACCESSION: MSBNK-Antwerp_Univ-AN123702
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: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1425
AC$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 497733.47
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$SPLASH: splash10-03di-0900000000-4febfddf1c5d5371ffcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0337 C4H5O+ 1 69.0335 3.24
  88.0395 C3H6NO2+ 1 88.0393 2.51
  111.0459 C6H7O2+ 1 111.0441 16.32
  113.0601 C6H9O2+ 1 113.0597 3.04
  113.0721 C5H9N2O+ 1 113.0709 10.47
  131.0697 C6H11O3+ 2 131.0703 -4.25
  132.0721 CH12N2O5+ 1 132.0741 -15.08
  255.1697 C13H23N2O3+ 3 255.1703 -2.33
  385.232 C19H33N2O6+ 2 385.2333 -3.53
  386.2331 C23H32NO4+ 3 386.2326 1.32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0337 17032.1 62
  88.0395 1249.3 4
  111.0459 275 1
  113.0601 271416.3 999
  113.0721 168276.9 619
  131.0697 4461 16
  132.0721 426.9 1
  255.1697 10686.4 39
  385.232 7522.4 27
  386.2331 408.3 1
//