ACCESSION: MSBNK-Eawag-EQ01122104
RECORD_TITLE: Cyenopyrafen; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0udi-3391000000-221742e43f2a1d13c325
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.03
69.0573 C4H7N+ 1 69.0573 0.28
91.0542 C7H7+ 1 91.0542 -0.2
95.0603 C5H7N2+ 1 95.0604 -0.29
109.0762 C6H9N2+ 1 109.076 1.17
110.0839 C6H10N2+ 1 110.0838 0.56
111.0917 C6H11N2+ 1 111.0917 -0.16
116.0495 C8H6N+ 1 116.0495 0.13
137.071 C7H9N2O+ 1 137.0709 0.11
144.0442 C9H6NO+ 1 144.0444 -1.61
147.1168 C11H15+ 1 147.1168 -0.38
159.0812 C11H11O+ 1 159.0804 4.63
184.0757 C12H10NO+ 1 184.0757 -0.05
185.107 C12H13N2+ 1 185.1073 -1.53
209.1068 C14H13N2+ 1 209.1073 -2.53
236.1183 C15H14N3+ 1 236.1182 0.48
253.121 C15H15N3O+ 1 253.121 0.22
254.129 C15H16N3O+ 2 254.1288 0.71
294.1604 C18H20N3O+ 2 294.1601 0.89
310.1917 C19H24N3O+ 2 310.1914 1.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0699 35992072 507
69.0573 4072786 57
91.0542 779174.2 10
95.0603 1424590.2 20
109.0762 3225656 45
110.0839 6599846 93
111.0917 12303698 173
116.0495 2051698 28
137.071 4517866 63
144.0442 3613114.8 50
147.1168 1287617 18
159.0812 636331.9 8
184.0757 11492640 161
185.107 708376.8 9
209.1068 989855.8 13
236.1183 2072683.5 29
253.121 9357850 131
254.129 70881760 999
294.1604 35645188 502
310.1917 18113474 255
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