ACCESSION: MSBNK-Eawag-EQ367053
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-003r-0900000000-01dec35be5d4cb24d183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 0.75
  75.0241 C6H3- 1 75.024 0.88
  77.0397 C6H5- 1 77.0397 0.86
  93.0347 C6H5O- 1 93.0346 0.88
  103.019 C7H3O- 1 103.0189 0.99
  105.0346 C7H5O- 1 105.0346 0.49
  107.0504 C7H7O- 1 107.0502 1.32
  108.0218 C6H4O2- 1 108.0217 1.32
  109.066 C7H9O- 1 109.0659 0.93
  111.0817 C7H11O- 1 111.0815 1.72
  119.014 C7H3O2- 1 119.0139 1.57
  121.0297 C7H5O2- 1 121.0295 1.63
  125.0974 C8H13O- 1 125.0972 1.61
  127.113 C8H15O- 1 127.1128 1.35
  129.1287 C8H17O- 1 129.1285 1.48
  134.0375 C8H6O2- 1 134.0373 1.58
  135.0453 C8H7O2- 1 135.0452 1.31
  147.009 C8H3O3- 1 147.0088 1.51
  149.0246 C8H5O3- 1 149.0244 1.02
  155.1081 C9H15O2- 1 155.1078 2.04
  165.0194 C8H5O4- 1 165.0193 0.65
  173.1186 C9H17O3- 1 173.1183 1.46
  179.0354 C9H7O4- 1 179.035 2.61
  190.9989 C9H3O5- 1 190.9986 1.69
  203.1443 C14H19O- 1 203.1441 0.74
  205.1602 C14H21O- 1 205.1598 2.05
  231.1391 C15H19O2- 1 231.1391 0.11
  233.1549 C15H21O2- 1 233.1547 0.97
  277.1445 C16H21O4- 1 277.1445 -0.12
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.0346 5564.3 1
  75.0241 111030.4 22
  77.0397 80875.5 16
  93.0347 114439.7 22
  103.019 42078.8 8
  105.0346 25919.2 5
  107.0504 279145.5 55
  108.0218 6251.4 1
  109.066 5996.9 1
  111.0817 22731.6 4
  119.014 129684.6 25
  121.0297 2330383.8 465
  125.0974 99013 19
  127.113 3736312 746
  129.1287 78904.3 15
  134.0375 5002370 999
  135.0453 314543.5 62
  147.009 1352102.9 270
  149.0246 21863.9 4
  155.1081 8312.9 1
  165.0194 51516.6 10
  173.1186 9155.1 1
  179.0354 41111.6 8
  190.9989 67829.7 13
  203.1443 68401.3 13
  205.1602 8805.6 1
  231.1391 20806 4
  233.1549 6193.7 1
  277.1445 7177.9 1
//