ACCESSION: MSBNK-LCSB-LU035002
RECORD_TITLE: Hydramethylnon; LC-ESI-QFT; MS2; CE: 30; 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 9299
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9298
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
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$CHROMATOGRAPHY: RETENTION_TIME 17.750 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 495.1978
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42960685
MS$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$SPLASH: splash10-0002-0002900000-9e8b94180ac3d63c12fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 2 69.0699 -0.84
70.065 C4H8N+ 1 70.0651 -1.58
82.0651 C5H8N+ 2 82.0651 -0.33
86.0964 C5H12N+ 2 86.0964 -0.32
97.0761 C5H9N2+ 1 97.076 0.28
111.0917 C6H11N2+ 1 111.0917 -0.03
112.0995 C6H12N2+ 1 112.0995 -0.2
113.1073 C6H13N2+ 1 113.1073 -0.23
126.1026 C6H12N3+ 2 126.1026 -0.03
127.0866 CH11F4N2+ 1 127.0853 10.34
127.1104 C6H13N3+ 2 127.1104 -0.37
128.1182 C6H14N3+ 2 128.1182 -0.46
142.1211 C6H14N4+ 2 142.1213 -1.63
163.1226 C2H16F5N2+ 2 163.1228 -1.54
171.0417 C9H6F3+ 2 171.0416 0.31
213.0637 C10H8F3N2+ 1 213.0634 1.32
225.0634 C11H8F3N2+ 1 225.0634 -0.23
238.0585 C11H7F3N3+ 2 238.0587 -0.63
267.085 C12H10F3N4+ 2 267.0852 -0.73
275.1358 C16H17F2N2+ 1 275.1354 1.38
281.1258 C15H16F3N2+ 1 281.126 -0.92
295.1416 C16H18F3N2+ 1 295.1417 -0.25
298.1526 C15H19F3N3+ 2 298.1526 0.07
323.1477 C16H18F3N4+ 2 323.1478 -0.31
334.1515 C18H19F3N3+ 2 334.1526 -3.13
335.147 C17H18F3N4+ 2 335.1478 -2.51
336.1545 C17H19F3N4+ 4 336.1556 -3.26
467.1944 C25H25F6N2+ 1 467.1916 5.87
495.1979 C25H25F6N4+ 1 495.1978 0.2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69.0698 59165.7 2
70.065 49760.3 1
82.0651 27654.6 1
86.0964 176265.3 6
97.0761 92446.6 3
111.0917 27446.8 1
112.0995 106559.9 4
113.1073 230840.9 9
126.1026 420115 16
127.0866 94613.3 3
127.1104 77015.7 3
128.1182 1513746.2 59
142.1211 33711.7 1
163.1226 32141.9 1
171.0417 90485.7 3
213.0637 47856.9 1
225.0634 49670.1 1
238.0585 181639.3 7
267.085 76040.9 2
275.1358 55349.6 2
281.1258 44526.9 1
295.1416 242329.1 9
298.1526 49084.6 1
323.1477 8361203.5 327
334.1515 62907.8 2
335.147 47146.8 1
336.1545 32601.5 1
467.1944 40756.9 1
495.1979 25530108 999
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