ACCESSION: MSBNK-Athens_Univ-AU500506
RECORD_TITLE: Benzyl butyl phthalate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
DATE: 2021.04.20
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 20.184 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2617
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1356
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-000i-0900000000-f67c33ac6301afdb5326
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1021 C9H13+ 1 121.1012 7.83
  125.096 C8H13O+ 1 125.0961 -0.51
  135.1185 C10H15+ 1 135.1168 12.73
  137.1349 C10H17+ 1 137.1325 17.58
  139.1488 C10H19+ 1 139.1481 4.52
  143.1075 C8H15O2+ 1 143.1067 6.02
  149.1346 C11H17+ 1 149.1325 14.34
  151.1498 C11H19+ 1 151.1481 11.39
  153.1294 C10H17O+ 1 153.1274 13.08
  155.1454 C10H19O+ 1 155.143 15.43
  162.141 C12H18+ 1 162.1403 4.21
  163.1507 C12H19+ 1 163.1481 15.72
  167.1421 C11H19O+ 1 167.143 -5.41
  171.1385 C10H19O2+ 1 171.138 3.38
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.1021 100 287
  125.096 116 333
  135.1185 348 999
  137.1349 200 574
  139.1488 100 287
  143.1075 272 780
  149.1346 148 424
  151.1498 148 424
  153.1294 120 344
  155.1454 124 355
  162.141 108 310
  163.1507 208 597
  167.1421 204 585
  171.1385 128 367
//