ACCESSION: MSBNK-Athens_Univ-AU250104
RECORD_TITLE: Octocrylene; LC-ESI-QTOF; MS2; CE: 40 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 2501

CH$NAME: Octocrylene
CH$NAME: 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₇NO₂
CH$EXACT_MASS: 361.2041791
CH$SMILES: CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
CH$LINK: CAS 6197-30-4
CH$LINK: CHEBI 135526
CH$LINK: KEGG D05227
CH$LINK: PUBCHEM CID:22571
CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21165
CH$LINK: COMPTOX DTXSID9025299

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 13.255 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$FOCUSED_ION: BASE_PEAK 379.2387
MS$FOCUSED_ION: PRECURSOR_M/Z 362.2115
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$SPLASH: splash10-0f89-0190000000-c9c951db319416b853c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0449 C9H7O2+ 1 147.0441 5.63
  149.0229 C11H3N+ 1 149.026 -20.57
  157.0266 C10H5O2+ 1 157.0284 -11.3
  176.0622 C14H8+ 1 176.0621 0.71
  177.0695 C14H9+ 1 177.0699 -2.13
  178.0741 C14H10+ 1 178.0777 -20.09
  179.0851 C14H11+ 1 179.0855 -2.41
  182.0949 C13H12N+ 1 182.0964 -8.34
  203.0734 C15H9N+ 1 203.073 2.18
  204.0802 C15H10N+ 1 204.0808 -2.74
  205.0816 C14[13]CH10N+ 1 205.0847 -14.78
  206.0922 C15H12N+ 1 206.0964 -20.43
  222.0895 C15H12NO+ 1 222.0913 -8.37
  223.0636 C14H9NO2+ 1 223.0628 3.51
  224.0659 C18H8+ 2 224.0621 17.18
  226.044 C17H6O+ 1 226.0413 11.88
  232.0749 C16H10NO+ 1 232.0757 -3.39
  233.0786 C15[13]CH10NO+ 1 233.0796 -4.06
  237.0804 C15H11NO2+ 1 237.0784 8.43
  238.0803 C19H10+ 1 238.0777 10.9
  239.0774 C18H9N+ 1 239.073 18.43
  250.0853 C16H12NO2+ 1 250.0863 -3.73
  251.0882 C15[13]CH12NO2+ 1 251.0902 -7.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  147.0449 416 36
  149.0229 524 45
  157.0266 320 27
  176.0622 432 37
  177.0695 1728 150
  178.0741 1008 88
  179.0851 512 44
  182.0949 324 28
  203.0734 1040 90
  204.0802 8380 732
  205.0816 1872 163
  206.0922 724 63
  222.0895 1008 88
  223.0636 764 66
  224.0659 356 31
  226.044 332 29
  232.0749 11436 999
  233.0786 2056 179
  237.0804 1384 120
  238.0803 460 40
  239.0774 304 26
  250.0853 1980 172
  251.0882 316 27
//