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MassBank Record: MSBNK-Athens_Univ-AU250206

Octyl-methoxycinnamate; LC-ESI-QTOF; MS2; CE: Ramp 21.3-31.9 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU250206
RECORD_TITLE: Octyl-methoxycinnamate; LC-ESI-QTOF; MS2; CE: Ramp 21.3-31.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.3-31.9 eV
AC$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 13.832 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$FOCUSED_ION: BASE_PEAK 102.1281
MS$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$SPLASH: splash10-03di-0900000000-1e0de5676e0faad04160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0693 C4H9+ 1 57.0699 -10.06
  71.0849 C5H11+ 1 71.0855 -9.14
  118.0401 C8H6O+ 1 118.0413 -10.54
  133.0638 C9H9O+ 1 133.0648 -7.78
  134.067 C8[13]CH9O+ 1 134.0687 -12.65
  137.0586 C8H9O2+ 1 137.0597 -8.11
  161.0586 C10H9O2+ 1 161.0597 -6.78
  162.0619 C9[13]CH9O2+ 1 162.0636 -10.61
  179.0694 C10H11O3+ 1 179.0703 -5.05
  180.0725 C9[13]CH11O3+ 1 180.0742 -9.05
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0693 14332 55
  71.0849 13108 50
  118.0401 2380 9
  133.0638 51212 198
  134.067 4336 16
  137.0586 1404 5
  161.0586 258176 999
  162.0619 43256 167
  179.0694 61844 239
  180.0725 6536 25
//

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