ACCESSION: MSBNK-EPA-ENTACT_AGILENT000475
RECORD_TITLE: 2-Butenedioic acid (2Z)-, dioctyl ester; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Butenedioic acid (2Z)-, dioctyl ester
CH$NAME: DTXSID1027508
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₆O₄
CH$EXACT_MASS: 340.2613596376
CH$SMILES: CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+
CH$LINK: CAS 2915-53-9
CH$LINK: INCHIKEY TVWTZAGVNBPXHU-FOCLMDBBSA-N
CH$LINK: PUBCHEM CID:6433353

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 341.2686360893
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-9200000000-7a61157eb08cf6573e0a
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  43.054227 3.064641 30
  57.069877 17.3269 173
  71.012756 1.054498 10
  71.085527 17.318446 173
  99.00767 99.999998 999
  99.044056 2.422514 24
  99.065185 1.346176 13
  117.018235 39.680904 396
//