ACCESSION: MSBNK-Eawag-EQ359706
RECORD_TITLE: Benzyl-butyl-phthalate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-9000000000-ae952300573079fe09a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -1.03
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0022 C3HO+ 1 53.0022 -0.21
  57.0698 C4H9+ 1 57.0699 -0.82
  62.0151 C5H2+ 1 62.0151 -0.67
  63.0229 C5H3+ 1 63.0229 -0.58
  65.0385 C5H5+ 1 65.0386 -0.72
  89.0383 C7H5+ 1 89.0386 -2.99
  90.0462 C7H6+ 1 90.0464 -2.46
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0334 C6H5O+ 1 93.0335 -0.55
  111.044 C6H7O2+ 1 111.0441 -0.77
  121.0284 C7H5O2+ 1 121.0284 -0.38
  121.0396 C6H5N2O+ 1 121.0396 -0.57
  149.0233 C8H5O3+ 1 149.0233 -0.14
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 170600.7 1
  51.0229 197907.9 1
  53.0022 274748.6 1
  57.0698 258241.4 1
  62.0151 205357.4 1
  63.0229 1332775.8 9
  65.0385 37088532 251
  89.0383 170033 1
  90.0462 149315.7 1
  91.0542 147534784 999
  93.0334 1201734 8
  111.044 949154.6 6
  121.0284 4637268.5 31
  121.0396 3262259.2 22
  149.0233 4595411.5 31
//