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MassBank Record: MSBNK-EPA-ENTACT_AGILENT000927

Benzyloctyl adipate; ESI-QTOF; MS2; CE: 20; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-EPA-ENTACT_AGILENT000927
RECORD_TITLE: Benzyloctyl adipate; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Benzyloctyl adipate
CH$NAME: DTXSID1047528
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H32O4
CH$EXACT_MASS: 348.23005951
CH$SMILES: CCCCC(COC(=O)CCCCC(=O)OCC1C=CC=CC=1)CC
CH$IUPAC: InChI=1S/C21H32O4/c1-3-5-11-18(4-2)16-24-20(22)14-9-10-15-21(23)25-17-19-12-7-6-8-13-19/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3
CH$LINK: CAS 58394-64-2
CH$LINK: INCHIKEY OOUQSWGHJPCRLI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:94037

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$FOCUSED_ION: PRECURSOR_M/Z 349.2373359617
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-a7d2a08858e5f602b651
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  91.054227 99.999997 999
  101.059706 2.03056 20
  111.044056 2.289106 22
  129.054621 2.783161 27
//

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