ACCESSION: MSBNK-LCSB-LU035055
RECORD_TITLE: Hydramethylnon; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 350
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4845
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4843
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hydramethylnon
CH$NAME: N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H24F6N4
CH$EXACT_MASS: 494.1905
CH$SMILES: CC1(C)CNC(NC1)=NN=C(\C=C\C1=CC=C(C=C1)C(F)(F)F)/C=C/C1=CC=C(C=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
CH$LINK: CAS
67485-29-4
CH$LINK: CHEBI
2630
CH$LINK: KEGG
C10994
CH$LINK: PUBCHEM
CID:5281875
CH$LINK: INCHIKEY
IQVNEKKDSLOHHK-FNCQTZNRSA-N
CH$LINK: CHEMSPIDER
4445168
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.721 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 317.1619
MS$FOCUSED_ION: PRECURSOR_M/Z 493.1832
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5087891.141602
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000j-1960000000-e25e778546b4c98f7934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.24
67.0302 C3H3N2- 1 67.0302 0.66
68.9957 CF3- 1 68.9958 -0.18
81.0457 C4H5N2- 1 81.0458 -1.62
91.0302 C5H3N2- 1 91.0302 -0.06
95.0615 C5H7N2- 1 95.0615 0.08
105.0146 C7H2F- 2 105.0146 0.42
111.024 C9H3- 3 111.024 -0.29
121.0774 C7H9N2- 1 121.0771 1.94
125.0209 C7H3F2- 2 125.0208 0.22
126.035 C9H4N- 3 126.0349 0.89
126.1037 C3H14F4- 2 126.1037 0.08
144.0568 C5H8F4- 3 144.0568 0.54
145.0271 C7H4F3- 2 145.0271 0.29
156.0334 C4H4F4N2- 1 156.0316 11.39
156.0817 C6H9FN4- 3 156.0817 -0.14
159.043 C8H6F3- 2 159.0427 1.83
163.0365 C10H5F2- 2 163.0365 0.3
164.0317 C9H4F2N- 2 164.0317 -0.04
169.0271 C9H4F3- 2 169.0271 0.07
170.0413 C11H5FN- 3 170.0412 0.92
176.088 C3H12F6N- 3 176.0879 0.34
177.0458 C12H5N2- 2 177.0458 0.11
183.0428 C10H6F3- 2 183.0427 0.71
184.0381 C9H5F3N- 2 184.038 0.58
185.0593 C10H8F3- 2 185.0584 5.19
189.017 C14H2F- 3 189.0146 12.89
197.0522 C12H6FN2- 2 197.052 0.67
208.0379 C11H5F3N- 2 208.038 -0.27
210.0536 C11H7F3N- 2 210.0536 -0.25
211.0493 C10H6F3N2- 1 211.0489 2.24
215.0625 C15H7N2- 2 215.0615 4.91
217.0582 C12H7F2N2- 1 217.0583 -0.47
220.0693 C8H10F6- 3 220.0692 0.23
235.0488 C12H6F3N2- 1 235.0489 -0.19
237.0646 C12H8F3N2- 1 237.0645 0.22
238.0598 C11H7F3N3- 2 238.0598 0.11
293.0591 C19H8F3- 2 293.0584 2.5
295.074 C19H10F3- 2 295.074 -0.09
300.0775 C21H10F2- 6 300.0756 6.18
381.0827 C19H11F6N2- 2 381.0832 -1.16
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
65.0145 31018.5 116
67.0302 14424.8 54
68.9957 7630.4 28
81.0457 3714.8 13
91.0302 2946.6 11
95.0615 6036.5 22
105.0146 4803.7 17
111.024 2572.2 9
121.0774 2812.7 10
125.0209 5529.9 20
126.035 3664.6 13
126.1037 12033.6 45
144.0568 5087.1 19
145.0271 266772.5 999
156.0334 3897.3 14
156.0817 5968 22
159.043 3843.4 14
163.0365 38347.1 143
164.0317 42943 160
169.0271 15413.4 57
170.0413 4187.2 15
176.088 23858.4 89
177.0458 16823.5 63
183.0428 17591.2 65
184.0381 10355.1 38
185.0593 18756 70
189.017 18487.9 69
197.0522 24517.1 91
208.0379 5265.3 19
210.0536 11291.5 42
211.0493 8690.4 32
215.0625 3597.6 13
217.0582 42543.6 159
220.0693 8087.5 30
235.0488 23854.9 89
237.0646 227733.6 852
238.0598 39515.9 147
293.0591 8103.6 30
295.074 9307.2 34
300.0775 4200.3 15
381.0827 5920.4 22
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