ACCESSION: MSBNK-Eawag-EQ01122102
RECORD_TITLE: Cyenopyrafen; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11221

CH$NAME: Cyenopyrafen
CH$NAME: (E)-2-(4-tert-butylphenyl)-2-cyano-1-(1,3,4-trimethylpyrazol-5-yl)vinyl 2,2-dimethylpropionate
CH$NAME: [2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₁N₃O₂
CH$EXACT_MASS: 393.2416
CH$SMILES: CC1=C(N(N=C1C)C)C(=C(C#N)C2=CC=C(C=C2)C(C)(C)C)OC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3
CH$LINK: PUBCHEM CID:18772482
CH$LINK: INCHIKEY APJLTUBHYCOZJI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57577054

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423
AC$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 14.706 min

MS$FOCUSED_ION: BASE_PEAK 360.3623
MS$FOCUSED_ION: PRECURSOR_M/Z 394.2489
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 3.11.0.1

PK$SPLASH: splash10-0006-0009000000-dbf9f5cc369cbe8bd4cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.56
  111.0912 C6H11N2+ 1 111.0917 -4.35
  254.1292 C15H16N3O+ 2 254.1288 1.55
  256.1688 C17H22NO+ 1 256.1696 -3.23
  292.1798 C19H22N3+ 1 292.1808 -3.64
  309.1839 C19H23N3O+ 2 309.1836 1.07
  310.1915 C19H24N3O+ 2 310.1914 0.24
  394.249 C24H32N3O2+ 1 394.2489 0.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0698 7136108.5 26
  111.0912 1151448.2 4
  254.1292 1687340.6 6
  256.1688 1066579.6 3
  292.1798 4642609 16
  309.1839 11908178 43
  310.1915 51351148 187
  394.249 273937216 999
//