ACCESSION: MSBNK-CASMI_2016-SM836901
RECORD_TITLE: Benzyl butyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8369

CH$NAME: Benzyl butyl phthalate
CH$NAME: 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀O₄
CH$EXACT_MASS: 312.13616
CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.193 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.1431
MS$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 2.3.1

PK$SPLASH: splash10-0006-9300000000-595d7be3b0c3da1a203e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.15
  65.0387 C5H5+ 1 65.0386 1.21
  91.0542 C7H7+ 1 91.0542 0
  121.0284 C7H5O2+ 1 121.0284 0.18
  149.0234 C8H5O3+ 1 149.0233 0.29
  163.0389 C9H7O3+ 1 163.039 -0.34
  181.0495 C9H9O4+ 1 181.0495 -0.07
  205.086 C12H13O3+ 1 205.0859 0.42
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0701 484887.6 5
  65.0387 1114552.9 11
  91.0542 95839864 999
  121.0284 451610.3 4
  149.0234 38003172 396
  163.0389 686730.2 7
  181.0495 626795.1 6
  205.086 3102814.2 32
//