Dataset

Mono(2-ethyl-5-hydroxyhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114533 contains the MS2 mass spectrum of Mono(2-ethyl-5-hydroxyhexyl)phthalate with the InChIkey RYPQSGURZSTFSX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
SMILES CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI Key RYPQSGURZSTFSX-UHFFFAOYSA-N
Molecular Formula C16H22O5
Exact Mass 294.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN114533
Version
Author
Maintainer
Language
MetadataPublished 2021-08-06
Related Molecule
  • 2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0094679 Human Metabolome Database
    132607 ChEBI
    MTBLC132607 Metabolights
    J1.884.645D Nikkaji
    DTXSID50873160 EPA CompTox Dashboard
    SCHEMBL15363960 SureChEMBL
    31593096 eMolecules
    16535886 PubChem: Thomson Pharma
    40321-99-1 ACToR
    170295 PubChem
    The data in this table is sourced from UniChem at EBI.