ACCESSION: MSBNK-Athens_Univ-AU250101
RECORD_TITLE: Octocrylene; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 13.239 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$FOCUSED_ION: BASE_PEAK 379.2381
MS$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$SPLASH: splash10-0udi-0090000000-720e10b4cb30b5c5651a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0741 C10H11O2+ 1 163.0754 -7.59
  213.0744 C13H11NO2+ 2 213.0784 -18.72
  232.0746 C16H10NO+ 1 232.0757 -4.8
  233.0772 C15[13]CH10NO+ 1 233.0796 -10.27
  237.0779 C15H11NO2+ 1 237.0784 -2.38
  250.0853 C16H12NO2+ 1 250.0863 -4.01
  251.0887 C15[13]CH12NO2+ 1 251.0902 -5.88
  252.0904 C20H12+ 1 252.0934 -11.9
  269.1359 C21H17+ 2 269.1325 12.87
  301.141 C21H19NO+ 1 301.1461 -17.05
  303.1679 C21H21NO+ 2 303.1618 20.19
  311.0982 C21H13NO2+ 1 311.0941 13.1
  312.0985 C21H14NO2+ 1 312.1019 -11.03
  362.2117 C24H28NO2+ 1 362.2115 0.62
  363.2098 C23[13]CH28NO2+ 1 363.2154 -15.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  163.0741 388 10
  213.0744 444 12
  232.0746 2448 68
  233.0772 376 10
  237.0779 376 10
  250.0853 35496 999
  251.0887 6500 182
  252.0904 1052 29
  269.1359 520 14
  301.141 504 14
  303.1679 392 11
  311.0982 748 21
  312.0985 484 13
  362.2117 1720 48
  363.2098 652 18
//