ACCESSION: MSBNK-LCSB-LU035054
RECORD_TITLE: Hydramethylnon; LC-ESI-QFT; MS2; CE: 60; 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 4880
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4878
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5228007.983398
MS$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$SPLASH: splash10-000j-0690000000-283317975afa956083a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 0.23
67.0302 C3H3N2- 1 67.0302 0.21
68.9958 CF3- 1 68.9958 0.27
81.0459 C4H5N2- 1 81.0458 0.36
95.0614 C5H7N2- 1 95.0615 -0.33
121.0771 C7H9N2- 1 121.0771 -0.14
125.0207 C7H3F2- 2 125.0208 -0.69
126.1036 C6H12N3- 2 126.1037 -0.38
145.0271 C7H4F3- 2 145.0271 0.08
156.033 C4H4F4N2- 1 156.0316 8.75
159.0428 C8H6F3- 2 159.0427 0.87
164.0318 C9H4F2N- 2 164.0317 0.71
169.0271 C9H4F3- 2 169.0271 0.34
170.0225 C8H3F3N- 2 170.0223 1
183.0427 C10H6F3- 2 183.0427 -0.29
185.0594 C10H8F3- 2 185.0584 5.52
186.0536 C9H7F3N- 2 186.0536 -0.22
189.017 C14H2F- 3 189.0146 12.81
189.0516 C7H6F3N3- 2 189.0519 -1.67
196.0943 C11H12F2N- 2 196.0943 -0.09
197.0522 C12H6FN2- 2 197.052 0.98
198.0408 C9H5F3N2- 1 198.041 -0.94
209.0584 C12H8F3- 2 209.0584 0.17
210.0539 C11H7F3N- 2 210.0536 1.42
211.0486 C10H6F3N2- 1 211.0489 -1.16
215.063 C15H7N2- 2 215.0615 7.32
217.0582 C12H7F2N2- 1 217.0583 -0.47
220.0691 C11H8F2N3- 3 220.0692 -0.21
222.0411 C11H5F3N2- 1 222.041 0.24
224.0566 C11H7F3N2- 1 224.0567 -0.15
235.0486 C12H6F3N2- 1 235.0489 -1.22
236.0441 C11H5F3N3- 2 236.0441 -0.16
237.0645 C12H8F3N2- 1 237.0645 0.09
238.0598 C11H7F3N3- 2 238.0598 0.04
255.1115 C13H14F3N2- 1 255.1115 0.04
276.1317 C15H16F2N3- 3 276.1318 -0.18
293.0588 C19H8F3- 2 293.0584 1.35
295.074 C19H10F3- 2 295.074 -0.09
300.0769 C21H10F2- 2 300.0756 4.25
323.0801 C19H10F3N2- 1 323.0802 -0.14
333.0696 C14H9F6N3- 3 333.0706 -3.2
353.0772 C19H11F6- 2 353.077 0.4
355.092 C22H11F2N3- 2 355.0927 -1.88
363.0924 C19H12F5N2- 1 363.0926 -0.46
381.0833 C19H11F6N2- 1 381.0832 0.2
383.0979 C19H13F6N2- 3 383.0988 -2.57
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
65.0145 33581.9 47
67.0302 4004.3 5
68.9958 5531.9 7
81.0459 5965 8
95.0614 13866.5 19
121.0771 10010.8 14
125.0207 3073.8 4
126.1036 28502.7 40
145.0271 524598.9 747
156.033 4017.2 5
159.0428 24000.6 34
164.0318 35302.5 50
169.0271 10436 14
170.0225 5236 7
183.0427 11379.7 16
185.0594 10280 14
186.0536 2674.1 3
189.017 35490.7 50
189.0516 2702.3 3
196.0943 14201.1 20
197.0522 5487.2 7
198.0408 6084.5 8
209.0584 3348.7 4
210.0539 10216.9 14
211.0486 10669 15
215.063 3351.5 4
217.0582 46065.8 65
220.0691 43732.3 62
222.0411 9689.2 13
224.0566 6849.7 9
235.0486 15289.5 21
236.0441 25175.2 35
237.0645 700878.1 999
238.0598 108876.8 155
255.1115 3062.6 4
276.1317 47109.5 67
293.0588 6052.1 8
295.074 15189.3 21
300.0769 13466.2 19
323.0801 3398.8 4
333.0696 2398.4 3
353.0772 12476.5 17
355.092 6508.9 9
363.0924 8382.7 11
381.0833 34790.6 49
383.0979 5080 7
//
