ACCESSION: MSBNK-Eawag-EQ01122106
RECORD_TITLE: Cyenopyrafen; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0aor-5900000000-fb2801cc75a6c6220eb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.034 C3H4N+ 1 54.0338 2.84
56.0496 C3H6N+ 1 56.0495 2.47
57.0699 C4H9+ 1 57.0699 0.31
66.034 C4H4N+ 1 66.0338 3.4
68.0494 C4H6N+ 1 68.0495 -1.33
69.0573 C4H7N+ 1 69.0573 -0.16
70.0652 C4H8N+ 1 70.0651 0.76
89.0386 C7H5+ 1 89.0386 -0.01
91.0541 C7H7+ 1 91.0542 -1.54
95.0603 C5H7N2+ 1 95.0604 -0.37
96.0685 C5H8N2+ 1 96.0682 3.23
109.076 C6H9N2+ 1 109.076 -0.16
110.084 C6H10N2+ 1 110.0838 1.46
111.0917 C6H11N2+ 1 111.0917 0.18
115.0542 C9H7+ 1 115.0542 -0.05
116.0495 C8H6N+ 1 116.0495 0.59
123.0551 C6H7N2O+ 1 123.0553 -1.52
128.0497 C9H6N+ 1 128.0495 1.92
128.0618 C10H8+ 1 128.0621 -1.92
129.0699 C10H9+ 1 129.0699 0
134.0707 C7H8N3+ 1 134.0713 -4.52
136.0869 C7H10N3+ 1 136.0869 0.06
137.0708 C7H9N2O+ 1 137.0709 -0.89
141.0698 C11H9+ 1 141.0699 -0.7
144.0445 C9H6NO+ 1 144.0444 0.93
156.0444 C10H6NO+ 1 156.0444 -0.01
156.081 C11H10N+ 1 156.0808 1.7
157.0647 C11H9O+ 1 157.0648 -0.3
157.0889 C11H11N+ 1 157.0886 1.8
159.0803 C11H11O+ 1 159.0804 -1.13
167.0727 C12H9N+ 1 167.073 -1.61
184.0757 C12H10NO+ 1 184.0757 0.28
252.1132 C15H14N3O+ 1 252.1131 0.15
254.1286 C15H16N3O+ 1 254.1288 -0.79
294.1604 C18H20N3O+ 2 294.1601 0.89
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
54.034 807550.6 30
56.0496 1525970.5 57
57.0699 26642998 999
66.034 620354.8 23
68.0494 4072836.5 152
69.0573 15996186 599
70.0652 1899044.9 71
89.0386 5808869 217
91.0541 3546275 132
95.0603 4041789.2 151
96.0685 1030099.8 38
109.076 10235874 383
110.084 3073318.2 115
111.0917 10194023 382
115.0542 1256170.6 47
116.0495 12486295 468
123.0551 1419129.8 53
128.0497 1588013.6 59
128.0618 902992.8 33
129.0699 7190338.5 269
134.0707 880795.6 33
136.0869 1278562.5 47
137.0708 5566886.5 208
141.0698 921082.2 34
144.0445 4750745 178
156.0444 17496418 656
156.081 1516417.1 56
157.0647 1700200.6 63
157.0889 760231.6 28
159.0803 1190042.6 44
167.0727 891920.9 33
184.0757 13760926 515
252.1132 1773305.8 66
254.1286 1710191.8 64
294.1604 2161714.8 81
//
