MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU061306

Dipentyl phthalate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU061306
RECORD_TITLE: Dipentyl phthalate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 613
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10434
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10431
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dipentyl phthalate
CH$NAME: dipentyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H26O4
CH$EXACT_MASS: 306.1831
CH$SMILES: CCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCC
CH$IUPAC: InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
CH$LINK: CAS 131-18-0
CH$LINK: CHEBI 34680
CH$LINK: KEGG C14300
CH$LINK: PUBCHEM CID:8561
CH$LINK: INCHIKEY IPKKHRVROFYTEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8243

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.111 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8032490.546875
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 2.99.2

PK$SPLASH: splash10-01c0-9880000000-c8fae0ee3589367f3ad3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.8
  93.0336 C6H5O+ 1 93.0335 0.89
  111.0442 C6H7O2+ 1 111.0441 1.73
  121.0285 C7H5O2+ 1 121.0284 1.09
  149.0232 C8H5O3+ 1 149.0233 -0.72
  204.081 C12H12O3+ 1 204.0781 14.08
  208.0754 C11H12O4+ 1 208.073 11.54
  230.0966 C14H14O3+ 1 230.0937 12.54
  232.0762 C13H12O4+ 1 232.073 13.7
  246.0914 C14H14O4+ 1 246.0887 11.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0386 23671.7 999
  93.0336 3243 136
  111.0442 2498.6 105
  121.0285 12006.7 506
  149.0232 10133.9 427
  204.081 6547.3 276
  208.0754 2063.5 87
  230.0966 2441.6 103
  232.0762 11359.5 479
  246.0914 2116.1 89
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo