ACCESSION: MSBNK-LCSB-LU035056
RECORD_TITLE: Hydramethylnon; LC-ESI-QFT; MS2; CE: 90; 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 4851
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4847
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 4509930.961914
MS$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$SPLASH: splash10-029b-1930000000-521972499b13e2c27c66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 0.35
67.0302 C3H3N2- 1 67.0302 0.09
68.9958 CF3- 1 68.9958 0.49
91.0303 C5H3N2- 1 91.0302 1.37
105.0145 C7H2F- 2 105.0146 -0.89
111.024 C9H3- 3 111.024 -0.29
125.0211 C7H3F2- 2 125.0208 2.24
126.0349 C9H4N- 3 126.0349 0.04
126.1036 C6H12N3- 2 126.1037 -0.44
144.057 C5H8F4- 3 144.0568 1.39
145.0271 C7H4F3- 2 145.0271 0.4
156.0817 C6H9FN4- 3 156.0817 -0.14
163.0365 C10H5F2- 2 163.0365 0.02
164.0317 C9H4F2N- 2 164.0317 -0.22
169.0271 C9H4F3- 2 169.0271 0.52
170.0222 C8H3F3N- 2 170.0223 -0.43
170.0411 C11H5FN- 3 170.0412 -0.25
177.0458 C12H5N2- 2 177.0458 -0.23
184.0383 C9H5F3N- 2 184.038 1.65
185.0593 C10H8F3- 2 185.0584 5.28
189.0169 C14H2F- 3 189.0146 11.92
189.0519 C7H6F3N3- 2 189.0519 -0.13
200.063 C11H7FN3- 4 200.0629 0.03
208.0384 C11H5F3N- 2 208.038 2.15
210.0539 C11H7F3N- 2 210.0536 1.28
211.049 C10H6F3N2- 1 211.0489 0.65
215.0629 C15H7N2- 2 215.0615 6.61
217.0583 C12H7F2N2- 1 217.0583 -0.04
235.0493 C12H6F3N2- 1 235.0489 1.76
236.0441 C11H5F3N3- 2 236.0441 -0.23
237.0645 C12H8F3N2- 1 237.0645 0.15
238.0593 C11H7F3N3- 2 238.0598 -1.81
263.0543 C12H6F3N4- 2 263.055 -2.65
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0145 25616.5 285
67.0302 15486.9 172
68.9958 5671.9 63
91.0303 5197.3 57
105.0145 10600.3 118
111.024 5599.8 62
125.0211 4834.1 53
126.0349 7965.5 88
126.1036 6791.3 75
144.057 3645 40
145.0271 89710.8 999
156.0817 6240.2 69
163.0365 46428.8 517
164.0317 23310.9 259
169.0271 18474.5 205
170.0222 4512.7 50
170.0411 4413.3 49
177.0458 25846.2 287
184.0383 2863.1 31
185.0593 6434.4 71
189.0169 7266.3 80
189.0519 3254.4 36
200.063 2646.1 29
208.0384 5834.9 64
210.0539 4125.9 45
211.049 3762.9 41
215.0629 3766.4 41
217.0583 14816.2 164
235.0493 13854 154
236.0441 11846 131
237.0645 38316.6 426
238.0593 8655 96
263.0543 2224.7 24
//
