ACCESSION: MSBNK-LCSB-LU061305
RECORD_TITLE: Dipentyl phthalate; LC-ESI-QFT; MS2; CE: 75; 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 10474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10473
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 6370054.125
MS$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$SPLASH: splash10-006t-1930000000-fc6293535f9bcf0d6439
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.1
93.0337 C6H5O+ 1 93.0335 2.36
111.0443 C6H7O2+ 1 111.0441 2.14
121.0284 C7H5O2+ 1 121.0284 0.33
149.0234 C8H5O3+ 1 149.0233 0.3
181.0505 C9H9O4+ 1 181.0495 5.19
204.0811 C12H12O3+ 1 204.0781 14.9
230.0965 C14H14O3+ 1 230.0937 12.01
232.0758 C13H12O4+ 1 232.073 11.99
233.06 C16H9O2+ 1 233.0597 1.15
246.0919 C14H14O4+ 1 246.0887 13.12
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
65.0386 8737.1 257
93.0337 2954.2 87
111.0443 3600.6 106
121.0284 22477.6 662
149.0234 33904.9 999
181.0505 1807.9 53
204.0811 4305.3 126
230.0965 2922.4 86
232.0758 12514.1 368
233.06 2140.5 63
246.0919 4090.8 120
//