ACCESSION: MSBNK-Athens_Univ-AU250103
RECORD_TITLE: Octocrylene; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 13.245 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: splash10-001i-0090000000-50fbfd4f61ce46f01f5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0034 C9HNO+ 1 139.0053 -13.77
147.0415 C9H7O2+ 1 147.0441 -17.07
157.0133 C9H3NO2+ 1 157.0158 -16.41
157.0267 C10H5O2+ 1 157.0284 -10.57
179.0861 C14H11+ 1 179.0855 3.27
182.0944 C13H12N+ 1 182.0964 -10.9
183.0801 C13H11O+ 1 183.0804 -1.78
203.0747 C15H9N+ 1 203.073 8.75
204.079 C15H10N+ 1 204.0808 -8.64
205.0833 C14[13]CH10N+ 1 205.0847 -6.87
206.0947 C15H12N+ 1 206.0964 -8.52
207.0794 C15H11O+ 1 207.0804 -4.96
222.0906 C15H12NO+ 1 222.0913 -3.33
232.0744 C16H10NO+ 1 232.0757 -5.54
233.0783 C15[13]CH10NO+ 1 233.0796 -5.44
234.0801 C14[13]C2H10NO+ 1 234.0829 -12.18
237.0775 C15H11NO2+ 1 237.0784 -4.08
238.0783 C19H10+ 1 238.0777 2.62
239.0758 C18H9N+ 1 239.073 12
250.086 C16H12NO2+ 1 250.0863 -0.87
251.0875 C15[13]CH12NO2+ 1 251.0902 -10.42
303.1702 C22H23O+ 1 303.1743 -13.8
311.0961 C21H13NO2+ 1 311.0941 6.58
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
139.0034 504 24
147.0415 400 19
157.0133 380 18
157.0267 620 30
179.0861 424 20
182.0944 520 25
183.0801 332 16
203.0747 544 26
204.079 3720 183
205.0833 744 36
206.0947 564 27
207.0794 404 19
222.0906 760 37
232.0744 20272 999
233.0783 3988 196
234.0801 404 19
237.0775 1464 72
238.0783 724 35
239.0758 588 28
250.086 7700 379
251.0875 1460 71
303.1702 440 21
311.0961 480 23
//
