MassBank Record: AU250106

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Octocrylene; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.3 eV; R=35000; [M+H]+

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

ACCESSION: AU250106
RECORD_TITLE: Octocrylene; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.3 eV
AC$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 13.230 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$FOCUSED_ION: BASE_PEAK 379.238
MS$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$SPLASH: splash10-0f89-0090000000-0263138ca80e04a80060
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1
  71.085 C5H11+ 1 71.0855 -7.65
  147.0427 C9H7O2+ 1 147.0441 -9.26
  149.0231 C11H3N+ 1 149.026 -19.59
  157.0127 C9H3NO2+ 1 157.0158 -20.02
  157.0265 C10H5O2+ 1 157.0284 -12.09
  177.0712 C14H9+ 1 177.0699 7.66
  179.0855 C14H11+ 1 179.0855 -0.3
  182.0954 C13H12N+ 1 182.0964 -5.85
  203.0732 C15H9N+ 1 203.073 1.26
  204.0794 C15H10N+ 1 204.0808 -6.6
  205.0836 C14[13]CH10N+ 1 205.0847 -5.33
  206.0967 C15H12N+ 1 206.0964 1.12
  207.0778 C15H11O+ 1 207.0804 -12.65
  222.0904 C15H12NO+ 1 222.0913 -4.28
  223.0939 C14[13]CH12NO+ 1 223.0952 -5.9
  232.0751 C16H10NO+ 1 232.0757 -2.47
  233.079 C15[13]CH10NO+ 1 233.0796 -2.4
  237.0775 C15H11NO2+ 1 237.0784 -3.75
  250.0857 C16H12NO2+ 1 250.0863 -2.37
  251.0884 C15[13]CH12NO2+ 1 251.0902 -7
  311.0939 C21H13NO2+ 1 311.0941 -0.56
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0698 860 34
  71.085 516 20
  147.0427 460 18
  149.0231 544 21
  157.0127 700 28
  157.0265 428 17
  177.0712 352 14
  179.0855 360 14
  182.0954 488 19
  203.0732 396 15
  204.0794 3388 135
  205.0836 672 26
  206.0967 316 12
  207.0778 380 15
  222.0904 1180 47
  223.0939 304 12
  232.0751 24920 999
  233.079 4432 177
  237.0775 964 38
  250.0857 11272 451
  251.0884 2564 102
  311.0939 320 12
//