MassBank Record: SM822401



 Dibutyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM822401
RECORD_TITLE: Dibutyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8224

CH$NAME: Dibutyl phthalate CH$NAME: dibutyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H22O4 CH$EXACT_MASS: 278.15181 CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CH$LINK: CAS 84-74-2 CH$LINK: CHEBI 34687 CH$LINK: KEGG C14214 CH$LINK: PUBCHEM CID:3026 CH$LINK: INCHIKEY DOIRQSBPFJWKBE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13837319
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.194 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.159 MS$FOCUSED_ION: PRECURSOR_M/Z 279.1591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0900000000-0b26194ced4d64df6a2f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.68 65.0386 C5H5+ 1 65.0386 -0.08 93.0336 C6H5O+ 1 93.0335 1.61 121.0285 C7H5O2+ 1 121.0284 0.74 121.0394 C6H5N2O+ 1 121.0396 -1.93 149.0234 C8H5O3+ 1 149.0233 0.7 163.0391 C9H7O3+ 1 163.039 0.5 167.034 C8H7O4+ 1 167.0339 0.81 181.0496 C9H9O4+ 1 181.0495 0.43 205.0861 C12H13O3+ 1 205.0859 0.94 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 57.0701 423217.4 27 65.0386 42516.7 2 93.0336 20765.7 1 121.0285 307957.3 19 121.0394 30915.2 1 149.0234 15447920 999 163.0391 370617.3 23 167.034 20562.7 1 181.0496 393853.8 25 205.0861 513754.7 33 //