ACCESSION: MSBNK-Athens_Univ-AU252706
RECORD_TITLE: Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate; LC-ESI-QTOF; MS2; CE: Ramp 23.4-35.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.4-35.1 eV
AC$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 14.636 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$FOCUSED_ION: BASE_PEAK 408.3472
MS$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$SPLASH: splash10-0002-1900000000-4279bf89b3d9e9e0cc3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0691 C4H9+ 1 57.0699 -13.56
  71.085 C5H11+ 1 71.0855 -7.53
  107.0503 C7H7O+ 1 107.0491 10.75
  149.0221 C8H5O3+ 1 149.0233 -8.23
  149.0582 C9H9O2+ 1 149.0597 -9.84
  150.0259 C7[13]CH5O3+ 1 150.0272 -8.82
  150.0611 C8[13]CH9O2+ 1 150.0636 -16.54
  167.0687 C9H11O3+ 1 167.0703 -9.42
  168.0724 C8[13]CH11O3+ 1 168.0742 -10.28
  172.1124 C9H16O3+ 1 172.1094 17.29
  219.1745 C15H23O+ 1 219.1743 0.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0691 1688 203
  71.085 960 115
  107.0503 824 99
  149.0221 8296 999
  149.0582 7844 944
  150.0259 664 79
  150.0611 992 119
  167.0687 4344 523
  168.0724 472 56
  172.1124 344 41
  219.1745 532 64
//