ACCESSION: MSBNK-Athens_Univ-AU500502
RECORD_TITLE: Benzyl butyl phthalate; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2021.04.19
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5005

CH$NAME: Benzyl butyl phthalate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₉H₂₀O₄
CH$EXACT_MASS: 312.1362
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

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.489 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0253
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0002-0900000000-a641a845df758ed8d928
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0532 C7H7+ 1 91.0542 -11.45
  97.1 C7H13+ 1 97.1012 -11.97
  121.1014 C9H13+ 1 121.1012 2.13
  123.1177 C9H15+ 1 123.1168 7.39
  125.0954 C8H13O+ 1 125.0961 -5.49
  135.1198 C10H15+ 1 135.1168 22.22
  149.0254 C8H5O3+ 1 149.0233 14.26
  150.0297 C8H6O3+ 1 150.0311 -9.66
  213.1533 C12H21O3+ 1 213.1485 22.26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0532 332 69
  97.1 116 24
  121.1014 116 24
  123.1177 104 21
  125.0954 152 31
  135.1198 288 60
  149.0254 4752 999
  150.0297 336 70
  213.1533 152 31
//