ACCESSION: MSBNK-Athens_Univ-AU250105
RECORD_TITLE: Octocrylene; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 13.240 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$FOCUSED_ION: BASE_PEAK 379.2377
MS$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: splash10-0ufr-0490000000-bdacf2f5dfcc29d4d863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0317 C9H5O+ 1 129.0335 -13.79
147.0436 C9H7O2+ 1 147.0441 -3.37
165.0677 C13H9+ 1 165.0699 -13.07
169.0637 C12H9O+ 1 169.0648 -6.46
176.0605 C14H8+ 1 176.0621 -8.75
177.0682 C14H9+ 1 177.0699 -9.62
178.0761 C14H10+ 1 178.0777 -9.13
179.0837 C14H11+ 1 179.0855 -10.36
182.0949 C13H12N+ 1 182.0964 -8.15
195.0806 C14H11O+ 1 195.0804 0.84
202.0639 C15H8N+ 1 202.0651 -6.06
203.0713 C15H9N+ 1 203.073 -8.17
204.0794 C15H10N+ 1 204.0808 -6.65
205.0803 C14[13]CH10N+ 1 205.0847 -21.58
206.0932 C15H12N+ 1 206.0964 -15.5
222.0905 C15H12NO+ 1 222.0913 -3.82
232.0743 C16H10NO+ 1 232.0757 -6.05
233.0768 C15[13]CH10NO+ 1 233.0796 -12.18
250.0852 C16H12NO2+ 1 250.0863 -4.4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
129.0317 516 56
147.0436 396 43
165.0677 300 33
169.0637 436 48
176.0605 2576 284
177.0682 4844 534
178.0761 2020 222
179.0837 780 86
182.0949 304 33
195.0806 316 34
202.0639 404 44
203.0713 5776 637
204.0794 9056 999
205.0803 2088 230
206.0932 548 60
222.0905 300 33
232.0743 4048 446
233.0768 1004 110
250.0852 308 33
//
