MassBank Record: KW103802



 dibutyladipate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW103802
RECORD_TITLE: dibutyladipate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1038

CH$NAME: dibutyladipate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H26O4 CH$EXACT_MASS: 258.1831 CH$SMILES: CCCCOC(=O)CCCCC(=O)OCCCC CH$IUPAC: InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 CH$LINK: CAS 105-99-7 CH$LINK: CHEBI 34686 CH$LINK: KEGG C14253 CH$LINK: PUBCHEM CID:7784 CH$LINK: INCHIKEY XTJFFFGAUHQWII-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7496 CH$LINK: COMPTOX DTXSID2021866
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 28.446 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 259.1896 MS$FOCUSED_ION: PRECURSOR_M/Z 259.1904 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-004r-0900000000-aeeeb0fd9b2a4df916f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.049 C5H7O+ 1 83.0491 -1.75 101.0596 C5H9O2+ 1 101.0597 -1.19 111.0439 C6H7O2+ 1 111.0441 -1.41 129.0544 C6H9O3+ 1 129.0546 -1.37 157.1223 C9H17O2+ 1 157.1223 -0.34 185.1169 C10H17O3+ 1 185.1172 -1.99 216.0422 C12H8O4+ 1 216.0417 2.36 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 83.049 27011.6 9 101.0596 121209.8 41 111.0439 846597.7 286 129.0544 2952583.2 999 157.1223 41373.5 13 185.1169 2466311.5 834 216.0422 6282.3 2 //

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