ACCESSION: MSBNK-Athens_Univ-AU252705
RECORD_TITLE: Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2527

CH$NAME: Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate
CH$NAME: Octyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate
CH$NAME: octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₄₂O₃
CH$EXACT_MASS: 390.3133952
CH$SMILES: CCCCCCCCOC(=O)CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
CH$IUPAC: InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3
CH$LINK: CAS 13417-12-4
CH$LINK: PUBCHEM CID:9908458
CH$LINK: INCHIKEY CFXCGWWYIDZIMU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8084110
CH$LINK: COMPTOX DTXSID60273995

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.646 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 408.3466
MS$FOCUSED_ION: PRECURSOR_M/Z 391.3207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-0343ebc5e27f0fa23b20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0272 C7H5O2+ 1 121.0284 -10.01
  121.065 C8H9O+ 1 121.0648 1.58
  149.0221 C8H5O3+ 1 149.0233 -8.3
  149.0582 C9H9O2+ 1 149.0597 -10.38
  163.1088 C11H15O+ 1 163.1117 -18.09
  219.1731 C15H23O+ 1 219.1743 -5.66
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.0272 300 56
  121.065 332 62
  149.0221 5328 999
  149.0582 736 138
  163.1088 596 111
  219.1731 404 75
//