ACCESSION: MSBNK-LCSB-LU035053
RECORD_TITLE: Hydramethylnon; LC-ESI-QFT; MS2; CE: 45; 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 4858
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4856
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 4763982.295898
MS$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$SPLASH: splash10-000j-0591000000-cbf90b51d7f5643a8ef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.47
68.9957 CF3- 1 68.9958 -0.84
81.0459 C4H5N2- 1 81.0458 0.74
95.0614 C5H7N2- 1 95.0615 -0.33
121.0771 C7H9N2- 1 121.0771 -0.45
126.1037 C6H12N3- 2 126.1037 -0.08
145.027 C7H4F3- 2 145.0271 -0.34
159.0426 C8H6F3- 2 159.0427 -0.38
163.0365 C10H5F2- 2 163.0365 -0.07
164.0318 C9H4F2N- 2 164.0317 0.52
170.0223 C8H3F3N- 2 170.0223 -0.08
176.088 C3H12F6N- 3 176.0879 0.25
183.043 C10H6F3- 2 183.0427 1.38
184.0379 C9H5F3N- 2 184.038 -0.25
185.0591 C10H8F3- 2 185.0584 4.2
189.0168 C14H2F- 3 189.0146 11.76
196.0942 C11H12F2N- 2 196.0943 -0.48
198.041 C9H5F3N2- 1 198.041 -0.4
200.0629 C11H7FN3- 4 200.0629 -0.28
209.0585 C12H8F3- 2 209.0584 0.6
211.0489 C10H6F3N2- 1 211.0489 0.36
217.0584 C12H7F2N2- 1 217.0583 0.52
220.0691 C11H8F2N3- 3 220.0692 -0.28
222.0413 C11H5F3N2- 1 222.041 1.14
224.0567 C11H7F3N2- 1 224.0567 -0.08
236.0441 C11H5F3N3- 2 236.0441 -0.04
237.0644 C12H8F3N2- 1 237.0645 -0.3
238.0597 C11H7F3N3- 2 238.0598 -0.21
240.1007 C13H13F3N- 2 240.1006 0.74
242.1164 C13H15F3N- 2 242.1162 1
255.1114 C13H14F3N2- 1 255.1115 -0.38
263.0549 C12H6F3N4- 2 263.055 -0.57
276.1316 C15H16F2N3- 3 276.1318 -0.52
294.1226 C20H16F2- 2 294.1226 0.24
295.074 C19H10F3- 2 295.074 -0.19
300.076 C21H10F2- 2 300.0756 1.19
323.0799 C19H10F3N2- 1 323.0802 -0.71
330.122 C18H15F3N3- 2 330.1224 -0.95
333.0705 C14H9F6N3- 3 333.0706 -0.26
353.077 C19H11F6- 2 353.077 -0.03
355.0926 C22H11F2N3- 2 355.0927 -0.24
363.0924 C19H12F5N2- 1 363.0926 -0.54
367.0791 C22H9F2N4- 4 367.0801 -2.79
381.0831 C19H11F6N2- 1 381.0832 -0.36
383.0988 C19H13F6N2- 1 383.0988 -0.02
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
65.0145 28176.9 25
68.9957 4178.5 3
81.0459 4703.9 4
95.0614 20460.6 18
121.0771 28446.6 25
126.1037 37247.7 33
145.027 798567.2 718
159.0426 72425.3 65
163.0365 5328 4
164.0318 11632.4 10
170.0223 2522 2
176.088 35430.6 31
183.043 6436.2 5
184.0379 38861.5 34
185.0591 4062.5 3
189.0168 61306 55
196.0942 51212.4 46
198.041 6999.8 6
200.0629 45340.5 40
209.0585 6638.1 5
211.0489 10344.2 9
217.0584 8635.6 7
220.0691 87586.2 78
222.0413 3487.9 3
224.0567 30691.4 27
236.0441 11191.6 10
237.0644 1110333.5 999
238.0597 196047.4 176
240.1007 18723.5 16
242.1164 7217.6 6
255.1114 29723 26
263.0549 5537.8 4
276.1316 469091.2 422
294.1226 31267.8 28
295.074 6101 5
300.076 8409 7
323.0799 2898.2 2
330.122 4106.6 3
333.0705 4849.1 4
353.077 20600.7 18
355.0926 145923.2 131
363.0924 28248.6 25
367.0791 4081.2 3
381.0831 87176 78
383.0988 112779.1 101
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