ACCESSION: MSBNK-Eawag-EQ01122105
RECORD_TITLE: Cyenopyrafen; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0api-5930000000-55c8adeaf17dc717ea21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.66
57.0699 C4H9+ 1 57.0699 0.04
68.0494 C4H6N+ 1 68.0495 -1.55
69.0573 C4H7N+ 1 69.0573 -0.38
70.0651 C4H8N+ 1 70.0651 -0.33
89.0388 C7H5+ 1 89.0386 2.39
91.054 C7H7+ 1 91.0542 -2.13
95.0603 C5H7N2+ 1 95.0604 -0.93
96.0685 C5H8N2+ 1 96.0682 2.83
109.076 C6H9N2+ 1 109.076 -0.44
110.084 C6H10N2+ 1 110.0838 1.32
111.0917 C6H11N2+ 1 111.0917 0.04
116.0494 C8H6N+ 1 116.0495 -0.66
123.0556 C6H7N2O+ 1 123.0553 2.7
129.0698 C10H9+ 1 129.0699 -0.59
130.0654 C9H8N+ 1 130.0651 2.04
134.0714 C7H8N3+ 1 134.0713 1.17
136.0869 C7H10N3+ 1 136.0869 -0.5
137.0709 C7H9N2O+ 1 137.0709 -0.11
144.0442 C9H6NO+ 1 144.0444 -1.51
156.0444 C10H6NO+ 1 156.0444 -0.11
156.0804 C11H10N+ 1 156.0808 -2.41
157.0649 C11H9O+ 1 157.0648 0.38
159.0807 C11H11O+ 1 159.0804 1.46
168.0811 C12H10N+ 1 168.0808 1.69
172.1123 C12H14N+ 1 172.1121 1.3
184.0758 C12H10NO+ 1 184.0757 0.62
185.1075 C12H13N2+ 1 185.1073 1.19
209.1077 C14H13N2+ 1 209.1073 1.92
236.1184 C15H14N3+ 2 236.1182 0.74
238.0979 C14H12N3O+ 2 238.0975 1.69
252.1138 C15H14N3O+ 2 252.1131 2.45
253.1212 C15H15N3O+ 2 253.121 0.82
254.1291 C15H16N3O+ 2 254.1288 1.07
294.1602 C18H20N3O+ 2 294.1601 0.37
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0494 966138.5 28
57.0699 33695396 999
68.0494 1057782.1 31
69.0573 11784827 349
70.0651 1894481.1 56
89.0388 1655859.2 49
91.054 2228648.2 66
95.0603 3101536.8 91
96.0685 972080.6 28
109.076 8754063 259
110.084 6231734.5 184
111.0917 16154002 478
116.0494 10008422 296
123.0556 1353632 40
129.0698 2713087 80
130.0654 609763.1 18
134.0714 818586 24
136.0869 598549.6 17
137.0709 6872998 203
144.0442 6292220 186
156.0444 5823233 172
156.0804 900643.1 26
157.0649 906672.6 26
159.0807 1591254.5 47
168.0811 574397.6 17
172.1123 531467.7 15
184.0758 26333100 780
185.1075 1698997 50
209.1077 1839971.5 54
236.1184 1533546 45
238.0979 1294123.4 38
252.1138 3068235.5 90
253.1212 3519825 104
254.1291 18485796 548
294.1602 13298220 394
//
