ACCESSION: MSBNK-Eawag-EQ367055
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-004i-6900000000-88c2bba04cf08d8a94e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0504 C4H7O- 1 71.0502 2.41
  75.0242 C6H3- 1 75.024 1.82
  77.0399 C6H5- 1 77.0397 2.29
  83.0503 C5H7O- 1 83.0502 0.98
  93.0347 C6H5O- 1 93.0346 1.09
  103.019 C7H3O- 1 103.0189 0.99
  107.0504 C7H7O- 1 107.0502 1.51
  109.0659 C7H9O- 1 109.0659 0.38
  111.0819 C7H11O- 1 111.0815 2.8
  119.0139 C7H3O2- 1 119.0139 0.73
  121.0297 C7H5O2- 1 121.0295 1.38
  125.0973 C8H13O- 1 125.0972 1.13
  127.113 C8H15O- 1 127.1128 1.35
  134.0376 C8H6O2- 1 134.0373 1.73
  135.0451 C8H7O2- 1 135.0452 -0.1
  147.009 C8H3O3- 1 147.0088 1.72
  165.0194 C8H5O4- 1 165.0193 0.23
  179.0354 C9H7O4- 1 179.035 2.28
  190.9989 C9H3O5- 1 190.9986 1.69
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0504 16990.3 17
  75.0242 986940.2 999
  77.0399 23372.6 23
  83.0503 8938.9 9
  93.0347 86859.6 87
  103.019 100169.9 101
  107.0504 4862.7 4
  109.0659 4795.9 4
  111.0819 30503.9 30
  119.0139 91121 92
  121.0297 549128.9 555
  125.0973 55205 55
  127.113 359716.4 364
  134.0376 65398 66
  135.0451 6897 6
  147.009 179543.3 181
  165.0194 4891.3 4
  179.0354 4378.3 4
  190.9989 4063.1 4
//