ACCESSION: MSBNK-Eawag-EQ367056
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3670

CH$NAME: Di-n-butyl phthalate
CH$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
CH$LINK: COMPTOX DTXSID2021781

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.1444
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
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 1.9.6

PK$SPLASH: splash10-004i-9300000000-6e11d76c309a036870da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 -0.41
  71.0502 C4H7O- 1 71.0502 0.02
  75.0242 C6H3- 1 75.024 1.95
  77.0399 C6H5- 1 77.0397 2.68
  83.0504 C5H7O- 1 83.0502 1.95
  93.0347 C6H5O- 1 93.0346 1.41
  103.0191 C7H3O- 1 103.0189 1.38
  111.0818 C7H11O- 1 111.0815 2.35
  119.0142 C7H3O2- 1 119.0139 2.5
  121.0297 C7H5O2- 1 121.0295 1.3
  125.0973 C8H13O- 1 125.0972 1.21
  127.113 C8H15O- 1 127.1128 1.58
  147.0091 C8H3O3- 1 147.0088 2.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0346 4050.5 4
  71.0502 4943.2 5
  75.0242 982464.4 999
  77.0399 9121.7 9
  83.0504 6242.8 6
  93.0347 23142.7 23
  103.0191 39411.4 40
  111.0818 6848.8 6
  119.0142 20960.7 21
  121.0297 164264.5 167
  125.0973 20860.3 21
  127.113 60499.7 61
  147.0091 35813.5 36
//