ACCESSION: MSBNK-Athens_Univ-AU250202
RECORD_TITLE: Octyl-methoxycinnamate; LC-ESI-QTOF; MS2; CE: 20 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 2502

CH$NAME: Octyl-methoxycinnamate
CH$NAME: Octinoxate
CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₆O₃
CH$EXACT_MASS: 290.1881947
CH$SMILES: CCCCC(CC)COC(=O)\C=C\C1=CC=C(OC)C=C1
CH$IUPAC: InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
CH$LINK: CAS 5466-77-3
CH$LINK: CHEBI 88667
CH$LINK: KEGG D05225
CH$LINK: PUBCHEM CID:5355130
CH$LINK: INCHIKEY YBGZDTIWKVFICR-JLHYYAGUSA-N
CH$LINK: CHEMSPIDER 4511170
CH$LINK: COMPTOX DTXSID9047205

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 13.858 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$FOCUSED_ION: BASE_PEAK 179.0691
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1955
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$SPLASH: splash10-03di-0900000000-01366e23bd88bd3010f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0634 C9H9O+ 1 133.0648 -10.46
  134.0669 C8[13]CH9O+ 1 134.0687 -13.35
  161.0584 C10H9O2+ 1 161.0597 -8.4
  162.0614 C9[13]CH9O2+ 1 162.0636 -13.74
  163.0635 C8[13]C2H9O2+ 1 163.067 -21.53
  179.0688 C10H11O3+ 1 179.0703 -8.17
  180.072 C9[13]CH11O3+ 1 180.0742 -11.81
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  133.0634 15404 54
  134.0669 1864 6
  161.0584 282832 999
  162.0614 29224 103
  163.0635 2236 7
  179.0688 53972 190
  180.072 6688 23
//