ACCESSION: MSBNK-Athens_Univ-AU252701
RECORD_TITLE: Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 14.644 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$FOCUSED_ION: BASE_PEAK 408.3474
MS$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$SPLASH: splash10-014i-0912000000-b87c23e34219e64f9808
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0225 C8H5O3+ 1 149.0233 -5.62
  149.058 C9H9O2+ 1 149.0597 -11.48
  150.0244 C7[13]CH5O3+ 1 150.0272 -18.69
  167.0691 C9H11O3+ 1 167.0703 -7.05
  168.0722 C8[13]CH11O3+ 1 168.0742 -11.63
  172.1135 C9H16O3+ 1 172.1094 23.85
  223.1326 C13H19O3+ 1 223.1329 -1.43
  224.1342 C12[13]CH19O3+ 1 224.1368 -11.49
  261.1482 C16H21O3+ 1 261.1485 -1.14
  279.1953 C17H27O3+ 1 279.1955 -0.71
  280.2 C17H28O3+ 1 280.2033 -11.71
  335.2581 C21H35O3+ 1 335.2581 0.21
  336.2617 C20[13]CH35O3+ 1 336.262 -0.85
  391.3207 C25H43O3+ 1 391.3207 0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  149.0225 3592 202
  149.058 3432 193
  150.0244 396 22
  167.0691 17728 999
  168.0722 1372 77
  172.1135 1480 83
  223.1326 2672 150
  224.1342 436 24
  261.1482 900 50
  279.1953 1348 75
  280.2 364 20
  335.2581 6052 341
  336.2617 1996 112
  391.3207 676 38
//