ACCESSION: MSBNK-Eawag-EQ022902
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0090000000-36f8b889df9e2197a2c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.06
71.0855 C5H11+ 1 71.0855 -0.38
77.0386 C6H5+ 1 77.0386 -0.35
104.0494 C7H6N+ 1 104.0495 -1.02
105.0335 C7H5O+ 1 105.0335 -0.01
129.0335 C9H5O+ 1 129.0335 -0.01
147.0441 C9H7O2+ 1 147.0441 0.5
157.0285 C10H5O2+ 1 157.0284 0.41
175.0389 C10H7O3+ 1 175.039 -0.23
182.0964 C13H12N+ 1 182.0964 -0.03
183.0804 C13H11O+ 1 183.0804 -0.17
203.0724 C15H9N+ 1 203.073 -2.76
204.0809 C15H10N+ 1 204.0808 0.46
206.0966 C15H12N+ 1 206.0964 0.65
207.0805 C15H11O+ 1 207.0804 0.48
222.0913 C15H12NO+ 1 222.0913 -0.23
232.0757 C16H10NO+ 1 232.0757 0.17
250.0863 C16H12NO2+ 1 250.0863 0.22
264.1017 C17H14NO2+ 1 264.1019 -0.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0699 7881077.5 44
71.0855 8382470.5 47
77.0386 705052.6 4
104.0494 835423.2 4
105.0335 6175421 35
129.0335 669052.2 3
147.0441 1638627.8 9
157.0285 3158409.2 18
175.0389 603462.8 3
182.0964 2046819.8 11
183.0804 567409.4 3
203.0724 645720.4 3
204.0809 3489831.2 19
206.0966 1478692.4 8
207.0805 969567.4 5
222.0913 429535.1 2
232.0757 175197536 999
250.0863 61598092 351
264.1017 492501.5 2
//
