MassBank Record: SM814103



 Octocrylene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM814103
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8141

CH$NAME: Octocrylene CH$NAME: 2-Ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate CH$NAME: 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H27NO2 CH$EXACT_MASS: 361.20418 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: KEGG D05227 CH$LINK: PUBCHEM CID:22571 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21165
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.495 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 362.2115 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ue9-0190000000-e42021d0c1eafd0287f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.33 57.07 C4H9+ 1 57.0699 3.01 68.9972 C3HO2+ 1 68.9971 0.98 71.0856 C5H11+ 1 71.0855 0.65 95.0492 C6H7O+ 1 95.0491 0.28 104.0494 C7H6N+ 1 104.0495 -0.81 105.0335 C7H5O+ 1 105.0335 -0.17 113.1325 C8H17+ 1 113.1325 0.43 128.0494 C9H6N+ 1 128.0495 -0.41 129.0335 C9H5O+ 1 129.0335 -0.13 147.044 C9H7O2+ 1 147.0441 -0.26 153.0699 C12H9+ 1 153.0699 -0.17 154.0284 C10H4NO+ 1 154.0287 -2.15 157.0284 C10H5O2+ 1 157.0284 -0.25 165.0696 C13H9+ 1 165.0699 -1.57 167.0855 C13H11+ 1 167.0855 -0.14 175.039 C10H7O3+ 1 175.039 -0.08 176.0618 C14H8+ 1 176.0621 -1.51 177.0698 C14H9+ 1 177.0699 -0.36 178.0775 C14H10+ 1 178.0777 -0.85 179.0854 C14H11+ 1 179.0855 -0.57 181.0653 C13H9O+ 1 181.0648 2.97 182.0963 C13H12N+ 1 182.0964 -0.66 183.0804 C13H11O+ 1 183.0804 -0.02 195.0808 C14H11O+ 1 195.0804 1.85 203.0729 C15H9N+ 1 203.073 -0.35 204.0808 C15H10N+ 1 204.0808 0.12 205.076 C14H9N2+ 1 205.076 -0.21 206.0965 C15H12N+ 1 206.0964 0.47 207.0803 C15H11O+ 1 207.0804 -0.52 222.0914 C15H12NO+ 1 222.0913 0.35 232.0757 C16H10NO+ 1 232.0757 0.11 236.1069 C16H14NO+ 1 236.107 -0.51 250.0863 C16H12NO2+ 1 250.0863 0.05 264.1021 C17H14NO2+ 1 264.1019 0.68 282.1124 C17H16NO3+ 1 282.1125 -0.28 362.2112 C24H28NO2+ 1 362.2115 -0.6 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 53.0388 27471 2 57.07 566333.1 54 68.9972 29500.9 2 71.0856 661419.3 63 95.0492 69496.9 6 104.0494 169804.4 16 105.0335 2428747.8 231 113.1325 15338.2 1 128.0494 27832.6 2 129.0335 108794.4 10 147.044 125531.5 11 153.0699 32429.1 3 154.0284 14415.5 1 157.0284 156405.2 14 165.0696 25887.5 2 167.0855 12310.3 1 175.039 96423.4 9 176.0618 101602.9 9 177.0698 425089.3 40 178.0775 79735.9 7 179.0854 60287.9 5 181.0653 25789.1 2 182.0963 141215.1 13 183.0804 45285.4 4 195.0808 74651.4 7 203.0729 459534.6 43 204.0808 2564356 244 205.076 126720.3 12 206.0965 156119.4 14 207.0803 70928.8 6 222.0914 123620.5 11 232.0757 9349009 891 236.1069 54310 5 250.0863 10475952 999 264.1021 139448.8 13 282.1124 74470.8 7 362.2112 16032.3 1 //