ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
21165
CH$LINK: COMPTOX
DTXSID9025299
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
