ACCESSION: MSBNK-Eawag-EQ359707
RECORD_TITLE: Benzyl-butyl-phthalate; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
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 3597

CH$NAME: Benzyl-butyl-phthalate
CH$NAME: Butylbenzyl phthalate
CH$NAME: 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀O₄
CH$EXACT_MASS: 312.13616
CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
CH$IUPAC: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
CH$LINK: CAS 85-68-7
CH$LINK: CHEBI 34595
CH$LINK: KEGG C14211
CH$LINK: PUBCHEM CID:2347
CH$LINK: INCHIKEY IRIAEXORFWYRCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2257
CH$LINK: COMPTOX DTXSID3020205

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 14.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.1424
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1434
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$SPLASH: splash10-00kf-9000000000-76506f24023d3ebd406b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.0229 C4H3+ 1 51.0229 -0.32
  53.0022 C3HO+ 1 53.0022 -0.02
  53.9974 C2NO+ 1 53.9974 -0.93
  61.0072 C5H+ 1 61.0073 -0.76
  62.0151 C5H2+ 1 62.0151 -0.83
  63.0229 C5H3+ 1 63.0229 -0.42
  65.0385 C5H5+ 1 65.0386 -0.56
  67.9892 C3O2+ 1 67.9893 -1.63
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0464 C7H6+ 1 90.0464 0.32
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0335 C6H5O+ 1 93.0335 0.09
  111.044 C6H7O2+ 1 111.0441 -0.05
  121.0285 C7H5O2+ 1 121.0284 0.37
  121.0396 C6H5N2O+ 1 121.0396 -0.57
  149.0232 C8H5O3+ 1 149.0233 -0.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 598753.1 8
  51.0229 651802.4 9
  53.0022 1113836.1 16
  53.9974 226066.4 3
  61.0072 144652.5 2
  62.0151 535372.3 7
  63.0229 3344082.2 48
  65.0385 55664672 812
  67.9892 250158.9 3
  89.0385 264358.2 3
  90.0464 72968.4 1
  91.0542 68465680 999
  93.0335 299656.1 4
  111.044 326031.8 4
  121.0285 459817.9 6
  121.0396 643468.3 9
  149.0232 160958.6 2
//