ACCESSION: MSBNK-Eawag-EQ367054
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00b9-1900000000-0a9f876d83f5cdff62be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0348 C4H5O- 1 69.0346 2.78
  71.0504 C4H7O- 1 71.0502 2.13
  75.0242 C6H3- 1 75.024 1.82
  77.0398 C6H5- 1 77.0397 2.03
  83.0503 C5H7O- 1 83.0502 1.22
  93.0347 C6H5O- 1 93.0346 1.09
  103.0191 C7H3O- 1 103.0189 1.28
  105.0347 C7H5O- 1 105.0346 0.97
  107.0503 C7H7O- 1 107.0502 1.04
  111.0817 C7H11O- 1 111.0815 1.18
  119.014 C7H3O2- 1 119.0139 1.4
  121.0297 C7H5O2- 1 121.0295 1.63
  125.0973 C8H13O- 1 125.0972 1.13
  127.113 C8H15O- 1 127.1128 1.35
  129.1288 C8H17O- 1 129.1285 2.1
  134.0375 C8H6O2- 1 134.0373 1.51
  135.0454 C8H7O2- 1 135.0452 1.53
  147.009 C8H3O3- 1 147.0088 1.85
  165.0195 C8H5O4- 1 165.0193 1.2
  179.0353 C9H7O4- 1 179.035 1.72
  190.9988 C9H3O5- 1 190.9986 0.96
  203.144 C14H19O- 1 203.1441 -0.54
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0348 5800.3 3
  71.0504 20641 13
  75.0242 480436.5 321
  77.0398 38196.2 25
  83.0503 36749.8 24
  93.0347 131691.7 88
  103.0191 110813.1 74
  105.0347 22055.1 14
  107.0503 51080.2 34
  111.0817 32274.8 21
  119.014 165678 110
  121.0297 1320025.4 883
  125.0973 94010.8 62
  127.113 1492944.9 999
  129.1288 7672.7 5
  134.0375 844431.9 565
  135.0454 94193.4 63
  147.009 571768.6 382
  165.0195 18687.8 12
  179.0353 8380 5
  190.9988 29215.8 19
  203.144 17156.3 11
//