ACCESSION: MSBNK-Athens_Univ-AU250205
RECORD_TITLE: Octyl-methoxycinnamate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 13.843 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$FOCUSED_ION: BASE_PEAK 291.1947
MS$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$SPLASH: splash10-001i-0900000000-7c7fff1232f8a7ab74ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.07
  118.0405 C8H6O+ 1 118.0413 -7.03
  119.0441 C7[13]CH6O+ 1 119.0452 -9.53
  131.048 C9H7O+ 1 131.0491 -9.07
  132.057 C9H8O+ 1 132.057 -0.03
  133.0639 C9H9O+ 1 133.0648 -6.96
  134.0673 C8[13]CH9O+ 1 134.0687 -10.57
  135.0706 C7[13]C2H9O+ 1 135.072 -10.39
  137.0591 C8H9O2+ 1 137.0597 -4.53
  146.0353 C9H6O2+ 1 146.0362 -6.6
  161.0582 C10H9O2+ 1 161.0597 -9.25
  162.0619 C9[13]CH9O2+ 1 162.0636 -10.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0542 728 7
  118.0405 19512 207
  119.0441 2168 23
  131.048 912 9
  132.057 840 8
  133.0639 93904 999
  134.0673 10820 115
  135.0706 472 5
  137.0591 1292 13
  146.0353 980 10
  161.0582 36512 388
  162.0619 4696 49
//