ACCESSION: MSBNK-LCSB-LU035005
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 9290
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9289
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.750 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 38359081.5
MS$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$SPLASH: splash10-0udi-2900000000-5b7446a46ccffba080db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.04
54.0339 C3H4N+ 1 54.0338 1.07
55.0291 C2H3N2+ 1 55.0291 0.35
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.31
56.062 C4H8+ 1 56.0621 -0.08
57.0447 C2H5N2+ 1 57.0447 -0.3
57.0573 C3H7N+ 1 57.0573 -0.75
57.0698 C4H9+ 1 57.0699 -0.53
58.04 CH4N3+ 1 58.04 -0.09
58.0651 C3H8N+ 1 58.0651 -0.06
59.0478 CH5N3+ 1 59.0478 0.45
60.0557 CH6N3+ 1 60.0556 0.6
65.0386 C5H5+ 2 65.0386 -0.3
67.0416 C4H5N+ 1 67.0417 -0.38
67.0542 C5H7+ 2 67.0542 -0.53
68.0243 C2H2N3+ 1 68.0243 -0.91
68.0494 C4H6N+ 1 68.0495 -0.65
68.9946 CF3+ 1 68.9947 -0.33
69.0447 C3H5N2+ 1 69.0447 -0.65
69.0698 C5H9+ 2 69.0699 -0.5
70.0399 C2H4N3+ 1 70.04 -0.64
70.0651 C4H8N+ 1 70.0651 -0.71
71.0605 C3H7N2+ 1 71.0604 1.67
71.0729 C4H9N+ 1 71.073 -0.52
72.0556 C2H6N3+ 1 72.0556 -0.15
72.0807 C4H10N+ 1 72.0808 -0.54
75.0228 CH2FN3+ 2 75.0227 0.68
77.0197 C3H3F2+ 1 77.0197 -0.3
80.0494 C5H6N+ 2 80.0495 -0.64
81.0447 C4H5N2+ 1 81.0447 0.1
81.0572 C5H7N+ 2 81.0573 -0.88
82.0525 C4H6N2+ 1 82.0525 -0.29
82.0651 C5H8N+ 2 82.0651 -0.14
83.0478 C3H5N3+ 2 83.0478 -0.3
83.0603 C4H7N2+ 1 83.0604 -0.33
83.073 C5H9N+ 2 83.073 0.28
84.0556 C3H6N3+ 2 84.0556 -0.51
84.0808 C5H10N+ 2 84.0808 -0.03
85.0509 C2H5N4+ 1 85.0509 0.45
85.076 C4H9N2+ 1 85.076 0.21
86.0964 C5H12N+ 2 86.0964 -0.32
94.0651 C6H8N+ 2 94.0651 -0.72
95.0604 C5H7N2+ 1 95.0604 -0.01
96.0444 F4H6N+ 2 96.0431 13.23
96.0556 C4H6N3+ 2 96.0556 -0.43
96.0806 CH9FN4+ 2 96.0806 0.72
97.0636 CH9F4+ 2 97.0635 1.15
97.076 C5H9N2+ 1 97.076 0.13
98.0713 C4H8N3+ 2 98.0713 0.19
98.0838 C5H10N2+ 1 98.0838 -0.77
99.0915 C5H11N2+ 1 99.0917 -1.35
101.0197 C5H3F2+ 2 101.0197 -0.74
102.0464 C8H6+ 3 102.0464 -0.01
107.0605 C6H7N2+ 1 107.0604 1.6
109.0448 C7H6F+ 2 109.0448 0.25
109.076 C6H9N2+ 1 109.076 0.1
111.0791 C5H9N3+ 2 111.0791 -0.01
111.0918 C6H11N2+ 1 111.0917 0.86
112.0869 C5H10N3+ 2 112.0869 -0.18
113.1073 C6H13N2+ 1 113.1073 -0.37
116.062 C9H8+ 3 116.0621 -0.52
119.0493 C3H7F4+ 2 119.0478 12.53
120.0371 C8H5F+ 3 120.037 0.77
121.0446 C3H5F2N3+ 3 121.0446 -0.07
125.0197 C7H3F2+ 2 125.0197 0.09
126.1026 C6H12N3+ 2 126.1026 -0.09
127.0354 C7H5F2+ 2 127.0354 0.02
127.0415 CH6F5N+ 3 127.0415 0.34
127.098 C2H13F4N+ 2 127.0979 0.84
128.1182 C6H14N3+ 2 128.1182 -0.1
129.0445 F5H6N2+ 2 129.0446 -0.89
131.0292 C9H4F+ 3 131.0292 0.28
133.0447 C9H6F+ 3 133.0448 -0.48
139.0353 C3H4F3N3+ 2 139.0352 0.6
143.073 C10H9N+ 3 143.073 0.57
145.026 C7H4F3+ 2 145.026 0.3
147.0353 C8H4FN2+ 2 147.0353 -0.15
148.0555 C4H6F2N4+ 3 148.0555 -0.03
149.0399 C12H5+ 3 149.0386 8.91
151.0354 C9H5F2+ 2 151.0354 -0.17
153.1134 C7H13N4+ 2 153.1135 -0.33
154.0652 C11H8N+ 3 154.0651 0.21
155.0598 C2H8F5N2+ 2 155.0602 -2.37
156.0442 C5H6F4N+ 3 156.0431 7.28
156.068 C2H9F5N2+ 2 156.068 -0.18
158.04 C10H5FN+ 3 158.0401 -0.06
159.0416 C8H6F3+ 2 159.0416 -0.16
163.0552 C13H7+ 4 163.0542 5.76
163.1229 C10H15N2+ 2 163.123 -0.36
164.0436 C10H6F2+ 2 164.0432 2.49
165.0511 C10H7F2+ 2 165.051 0.18
166.0464 C9H6F2N+ 2 166.0463 0.95
169.0269 C9H4F3+ 2 169.026 5.79
169.0459 C12H6F+ 3 169.0448 6.7
170.0711 C2H9F5N3+ 3 170.0711 -0.01
171.0416 C9H6F3+ 2 171.0416 -0.31
172.0367 C3H4F4N4+ 2 172.0367 0.18
172.0555 C6H6F2N4+ 3 172.0555 0
173.0509 C2H7F6N2+ 2 173.0508 0.42
174.0345 C13H4N+ 4 174.0338 4.1
174.0535 C8H7F3N+ 2 174.0525 5.72
176.0306 C10H4F2N+ 2 176.0306 0.01
177.0506 C6H6F3N3+ 2 177.0508 -1.53
178.0462 C10H6F2N+ 2 178.0463 -0.3
182.0338 C10H5F3+ 2 182.0338 0.3
183.0417 C10H6F3+ 2 183.0416 0.57
183.0616 C13H8F+ 3 183.0605 6
184.0371 C9H5F3N+ 2 184.0369 1.27
185.0448 C9H6F3N+ 2 185.0447 0.54
185.0571 C5H7F4N3+ 2 185.0571 0.04
186.0524 C4H6F4N4+ 2 186.0523 0.48
189.0508 C7H6F3N3+ 2 189.0508 -0.17
190.0469 C11H6F2N+ 2 190.0463 3.16
190.0661 C14H8N+ 4 190.0651 4.93
191.0418 C10H5F2N2+ 1 191.0415 1.34
193.0577 C10H7F2N2+ 1 193.0572 2.64
194.0413 C13H5FN+ 3 194.0401 6.21
196.0369 C10H5F3N+ 2 196.0369 0.2
197.0444 C5H5F4N4+ 2 197.0445 -0.31
197.0822 C8H11F4N+ 3 197.0822 0.04
198.0526 C10H7F3N+ 2 198.0525 0.56
199.0477 C9H6F3N2+ 1 199.0478 -0.17
202.0469 C12H6F2N+ 2 202.0463 3.18
202.0776 C8H11F5+ 4 202.0775 0.18
203.0855 C16H11+ 4 203.0855 -0.05
209.0571 C7H7F4N3+ 2 209.0571 0.35
210.0527 C11H7F3N+ 2 210.0525 0.96
211.0483 C10H6F3N2+ 1 211.0478 2.73
212.0682 C11H9F3N+ 2 212.0682 0.36
213.0633 C10H8F3N2+ 1 213.0634 -0.47
214.0473 C13H6F2N+ 2 214.0463 4.85
215.0853 C12H10FN3+ 4 215.0853 -0.18
216.0935 C17H12+ 4 216.0934 0.75
217.1015 C17H13+ 4 217.1012 1.62
218.0526 C8H8F6+ 3 218.0525 0.36
222.0524 C7H6F4N4+ 2 222.0523 0.44
223.0476 C11H6F3N2+ 1 223.0478 -0.63
224.0679 C7H8F4N4+ 2 224.068 -0.33
225.0633 C11H8F3N2+ 1 225.0634 -0.57
228.0632 C14H8F2N+ 2 228.0619 5.34
230.0969 C17H12N+ 4 230.0964 2.23
234.071 C11H8F2N4+ 3 234.0712 -0.61
235.0609 C13H8F3N+ 2 235.0603 2.26
238.0586 C11H7F3N3+ 2 238.0587 -0.31
238.0767 C6H10F6N3+ 4 238.0773 -2.71
239.1544 C16H19N2+ 2 239.1543 0.39
246.0706 C12H8F2N4+ 3 246.0712 -2.06
247.0789 C12H9F2N4+ 3 247.079 -0.49
251.0664 C12H8F3N3+ 2 251.0665 -0.5
251.0794 C13H10F3N2+ 1 251.0791 1.37
253.1454 C12H19F4N+ 3 253.1448 2.39
255.1091 C13H14F3N2+ 1 255.1104 -5.09
258.0705 C13H8F2N4+ 3 258.0712 -2.67
259.0795 C18H10FN+ 3 259.0792 1.24
267.0851 C12H10F3N4+ 2 267.0852 -0.5
270.0651 C17H9F3+ 2 270.0651 0.13
271.073 C17H10F3+ 2 271.0729 0.2
272.0809 C17H11F3+ 2 272.0807 0.72
278.0771 C13H9F3N4+ 2 278.0774 -1.01
278.0901 C19H12F2+ 2 278.0902 -0.2
283.0735 C18H10F3+ 2 283.0729 2.22
284.0675 C12H8F4N4+ 2 284.068 -1.52
285.0889 C18H12F3+ 2 285.0886 1.06
297.0767 C18H10F3N+ 2 297.076 2.44
298.0838 C18H11F3N+ 2 298.0838 0.04
301.0628 C13H8F5N3+ 3 301.0633 -1.52
303.0672 C17H9F4N+ 3 303.0666 2.1
308.0682 C19H9F3N+ 2 308.0682 -0.02
327.066 C14H8F5N4+ 3 327.0664 -1.24
329.0659 C24H8FN+ 4 329.0635 7.12
340.0675 C21H8F2N3+ 2 340.0681 -1.69
346.0646 C14H8F6N4+ 3 346.0648 -0.61
347.0724 C14H9F6N4+ 3 347.0726 -0.47
353.0633 C21H7F2N4+ 2 353.0633 -0.04
366.0712 C22H8F2N4+ 2 366.0712 0.04
368.0861 C22H10F2N4+ 3 368.0868 -1.85
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
53.0386 58460.5 3
54.0339 29204.3 1
55.0291 481915.4 30
55.0542 546035.4 34
56.0495 755088.1 47
56.062 197091.5 12
57.0447 255259 15
57.0573 83050 5
57.0698 64525.8 4
58.04 46344.3 2
58.0651 633611.2 39
59.0478 17268.4 1
60.0557 29430.5 1
65.0386 24952.5 1
67.0416 45406.5 2
67.0542 73427.5 4
68.0243 55158.5 3
68.0494 164885.8 10
68.9946 88487.4 5
69.0447 322952.4 20
69.0698 747374.1 46
70.0399 186940.1 11
70.0651 1531598.4 95
71.0605 37513.9 2
71.0729 568059.4 35
72.0556 61565.6 3
72.0807 288082.5 17
75.0228 42719 2
77.0197 16747.2 1
80.0494 168316.7 10
81.0447 30254.2 1
81.0572 30236.5 1
82.0525 76859.5 4
82.0651 464920.9 29
83.0478 86258.8 5
83.0603 211191.9 13
83.073 32386.5 2
84.0556 144471.5 9
84.0808 239254.9 14
85.0509 29451.2 1
85.076 36420.5 2
86.0964 253817 15
94.0651 77051.3 4
95.0604 163995 10
96.0444 22378.8 1
96.0556 213896.3 13
96.0806 47565.4 2
97.0636 110661.6 6
97.076 679931.7 42
98.0713 20380.8 1
98.0838 19739 1
99.0915 52984.3 3
101.0197 66610.6 4
102.0464 2445702.2 152
107.0605 75065.4 4
109.0448 794533.3 49
109.076 58347.8 3
111.0791 32226.7 2
111.0918 112350.8 7
112.0869 1812402.2 113
113.1073 323860.9 20
116.062 36127.7 2
119.0493 18098.3 1
120.0371 91778.1 5
121.0446 43855.8 2
125.0197 62342.4 3
126.1026 437355.9 27
127.0354 44167.4 2
127.0415 28216.3 1
127.098 16688.8 1
128.1182 926972.8 57
129.0445 56268.5 3
131.0292 81476.7 5
133.0447 143328.5 8
139.0353 85492 5
143.073 30707.5 1
145.026 336028.5 20
147.0353 44132.1 2
148.0555 16100.1 1
149.0399 101612 6
151.0354 16008412 999
153.1134 231585.6 14
154.0652 59684.2 3
155.0598 37073.1 2
156.0442 213702.6 13
156.068 86933.5 5
158.04 143208.8 8
159.0416 1525868.6 95
163.0552 20237.4 1
163.1229 42854.9 2
164.0436 36360.8 2
165.0511 134463.4 8
166.0464 89776 5
169.0269 106438.2 6
169.0459 1853851.5 115
170.0711 24917.9 1
171.0416 2858749 178
172.0367 57072.4 3
172.0555 18474.8 1
173.0509 36813 2
174.0345 20252.9 1
174.0535 41949.5 2
176.0306 150154.7 9
177.0506 82264.4 5
178.0462 1514206 94
182.0338 29020 1
183.0417 378925.8 23
183.0616 506005.1 31
184.0371 27782.1 1
185.0448 99224.1 6
185.0571 23418.3 1
186.0524 59793.4 3
189.0508 31453.9 1
190.0469 36368.6 2
190.0661 95971.8 5
191.0418 61863 3
193.0577 39112.7 2
194.0413 67569.8 4
196.0369 915776.9 57
197.0444 66190.7 4
197.0822 65418.2 4
198.0526 292809.3 18
199.0477 19604.3 1
202.0469 41486.7 2
202.0776 83374.7 5
203.0855 21166.8 1
209.0571 83402.8 5
210.0527 34249.2 2
211.0483 17293.9 1
212.0682 28184 1
213.0633 99381.4 6
214.0473 451192.7 28
215.0853 49603.7 3
216.0935 17200.8 1
217.1015 42621.1 2
218.0526 128512.3 8
222.0524 51339.3 3
223.0476 31285.1 1
224.0679 21090 1
225.0633 85509.6 5
228.0632 70350.2 4
230.0969 35835.1 2
234.071 17158.8 1
235.0609 35003.3 2
238.0586 211575.9 13
238.0767 25601.7 1
239.1544 17041.5 1
246.0706 67711.1 4
247.0789 115786.3 7
251.0664 48025.7 2
251.0794 25513.6 1
253.1454 35603.9 2
255.1091 16089.2 1
258.0705 22886 1
259.0795 49248.6 3
267.0851 42627.3 2
270.0651 24599.6 1
271.073 58010 3
272.0809 19509.2 1
278.0771 36473.7 2
278.0901 31603 1
283.0735 17612.1 1
284.0675 49989.2 3
285.0889 24180 1
297.0767 18569.9 1
298.0838 421010.7 26
301.0628 47998.8 2
303.0672 23805.8 1
308.0682 20195.5 1
327.066 51527.5 3
329.0659 20443.7 1
340.0675 30443.4 1
346.0646 19732.4 1
347.0724 27921.7 1
353.0633 65443 4
366.0712 58190.4 3
368.0861 23565.1 1
//
