ACCESSION: MSBNK-Eawag-EQ022903
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 229
CH$NAME: Octocrylene
CH$NAME: [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H27NO2
CH$EXACT_MASS: 361.20418
CH$SMILES: C(\c1ccccc1)(c1ccccc1)=C(/C(OC[C@@H](CCCC)CC)=O)C#N
CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1
CH$LINK: CAS
6197-30-4
CH$LINK: PUBCHEM
CID:40424580
CH$LINK: INCHIKEY
FMJSMJQBSVNSBF-LJQANCHMSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 250.086
MS$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 1.9.6
PK$SPLASH: splash10-001i-0290000000-38ad57208ab2c3447150
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.23
68.9971 C3HO2+ 1 68.9971 -0.52
71.0855 C5H11+ 1 71.0855 -0.1
77.0385 C6H5+ 1 77.0386 -0.73
95.0491 C6H7O+ 1 95.0491 -0.12
104.0495 C7H6N+ 1 104.0495 0.04
105.0335 C7H5O+ 1 105.0335 0.46
128.0494 C9H6N+ 1 128.0495 -0.9
129.0336 C9H5O+ 1 129.0335 0.53
147.0441 C9H7O2+ 1 147.0441 0.5
154.0286 C10H4NO+ 1 154.0287 -0.59
157.0285 C10H5O2+ 1 157.0284 0.41
165.0701 C13H9+ 1 165.0699 1.11
175.0393 C10H7O3+ 1 175.039 1.6
176.0613 C14H8+ 1 176.0621 -4.27
177.07 C14H9+ 1 177.0699 0.41
178.0778 C14H10+ 1 178.0777 0.72
179.0856 C14H11+ 1 179.0855 0.19
182.0965 C13H12N+ 1 182.0964 0.46
183.0804 C13H11O+ 1 183.0804 -0.39
195.0806 C14H11O+ 1 195.0804 1.02
203.0728 C15H9N+ 1 203.073 -0.69
204.081 C15H10N+ 1 204.0808 0.9
205.076 C14H9N2+ 1 205.076 0.07
206.0965 C15H12N+ 1 206.0964 0.55
207.0805 C15H11O+ 1 207.0804 0.19
222.0915 C15H12NO+ 1 222.0913 0.76
232.0758 C16H10NO+ 1 232.0757 0.43
236.1071 C16H14NO+ 1 236.107 0.51
250.0864 C16H12NO2+ 1 250.0863 0.46
264.1026 C17H14NO2+ 1 264.1019 2.82
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0699 9150826 66
68.9971 277017.8 2
71.0855 7605323 55
77.0385 802663.8 5
95.0491 378293.6 2
104.0495 2341977.2 17
105.0335 43775380 319
128.0494 249377.7 1
129.0336 1175213.4 8
147.0441 2114205.5 15
154.0286 196054.1 1
157.0285 2597281.2 18
165.0701 503822 3
175.0393 508763 3
176.0613 404629.9 2
177.07 2787797 20
178.0778 805554.5 5
179.0856 1364830.1 9
182.0965 2169577.2 15
183.0804 696437.1 5
195.0806 806198.2 5
203.0728 3045684.5 22
204.081 46288408 338
205.076 1598381.2 11
206.0965 2406747 17
207.0805 1327575.6 9
222.0915 2297373.2 16
232.0758 136738512 999
236.1071 274989.7 2
250.0864 13588936 99
264.1026 249382.5 1
//
