ACCESSION: MSBNK-Eawag-EQ367051
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-004i-0590000000-d7fd13586fba8d9bcbb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0397 C6H5- 1 77.0397 0.99
  105.0346 C7H5O- 1 105.0346 0.49
  107.0504 C7H7O- 1 107.0502 1.14
  121.0297 C7H5O2- 1 121.0295 1.21
  125.0974 C8H13O- 1 125.0972 1.37
  127.113 C8H15O- 1 127.1128 1.19
  129.1286 C8H17O- 1 129.1285 1.25
  134.0375 C8H6O2- 1 134.0373 1.36
  135.0453 C8H7O2- 1 135.0452 1.31
  147.009 C8H3O3- 1 147.0088 1.45
  149.0244 C8H5O3- 1 149.0244 -0.25
  165.0196 C8H5O4- 1 165.0193 1.8
  173.1184 C9H17O3- 1 173.1183 0.3
  179.0352 C9H7O4- 1 179.035 1.38
  190.9988 C9H3O5- 1 190.9986 1.12
  203.1442 C14H19O- 1 203.1441 0.25
  205.16 C14H21O- 1 205.1598 0.93
  231.1388 C15H19O2- 1 231.1391 -1.01
  233.155 C15H21O2- 1 233.1547 1.36
  249.1499 C15H21O3- 1 249.1496 1.29
  277.1448 C16H21O4- 1 277.1445 1.11
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.0397 153362.2 6
  105.0346 70630.9 3
  107.0504 725908.1 31
  121.0297 2501382.5 109
  125.0974 78647.1 3
  127.113 3257161.5 142
  129.1286 355153.8 15
  134.0375 8201884.5 357
  135.0453 367145.2 16
  147.009 904275.4 39
  149.0244 51266.4 2
  165.0196 53356.6 2
  173.1184 33101.5 1
  179.0352 31108.2 1
  190.9988 44772.3 1
  203.1442 28984.3 1
  205.16 1120433.5 48
  231.1388 24376.3 1
  233.155 2893003.5 126
  249.1499 37044.9 1
  277.1448 22897106 999
//