ACCESSION: MSBNK-LCSB-LU035004
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 9304
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9303
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.750 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 32626201.5
MS$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$SPLASH: splash10-0fk9-3910000000-881f1012f2530aff6579
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.19
54.0339 C3H4N+ 1 54.0338 0.51
55.0291 C2H3N2+ 1 55.0291 0.07
55.0542 C4H7+ 1 55.0542 -0.37
56.0495 C3H6N+ 1 56.0495 -0.17
56.062 C4H8+ 1 56.0621 -0.35
57.0447 C2H5N2+ 1 57.0447 -0.37
57.0573 C3H7N+ 1 57.0573 -0.08
57.0699 C4H9+ 1 57.0699 0.14
58.0399 CH4N3+ 1 58.04 -0.49
58.0651 C3H8N+ 1 58.0651 -0.38
59.0478 CH5N3+ 1 59.0478 0.26
60.0556 CH6N3+ 1 60.0556 -0.73
65.0385 C5H5+ 2 65.0386 -0.42
67.0416 C4H5N+ 1 67.0417 -0.72
67.0542 C5H7+ 2 67.0542 -0.99
68.0243 C2H2N3+ 1 68.0243 -0.8
68.0494 C4H6N+ 1 68.0495 -1.32
69.0447 C3H5N2+ 1 69.0447 -0.65
69.0698 C5H9+ 2 69.0699 -0.95
70.0399 C2H4N3+ 1 70.04 -0.74
70.0651 C4H8N+ 1 70.0651 -0.93
71.0602 C3H7N2+ 1 71.0604 -1.87
71.0729 C4H9N+ 1 71.073 -0.94
72.0556 C2H6N3+ 1 72.0556 0.07
72.0807 C4H10N+ 1 72.0808 -1.07
80.0494 C5H6N+ 2 80.0495 -0.64
81.0447 C4H5N2+ 1 81.0447 -0.28
81.0572 C5H7N+ 2 81.0573 -0.97
81.0697 CH8FN3+ 2 81.0697 0.05
82.0526 C4H6N2+ 1 82.0525 0.73
82.0651 C5H8N+ 2 82.0651 -0.33
83.0478 C3H5N3+ 2 83.0478 -0.02
83.0603 C4H7N2+ 1 83.0604 -0.42
83.073 C5H9N+ 2 83.073 0.28
84.0556 C3H6N3+ 2 84.0556 -0.23
84.0807 C5H10N+ 2 84.0808 -0.48
85.0508 C2H5N4+ 1 85.0509 -0.89
85.076 C4H9N2+ 1 85.076 0.21
86.0964 C5H12N+ 2 86.0964 -0.59
94.0651 C6H8N+ 2 94.0651 0.17
95.0604 C5H7N2+ 1 95.0604 0.07
95.0728 CH8FN4+ 2 95.0728 0.86
96.0556 C4H6N3+ 2 96.0556 -0.43
96.0682 C5H8N2+ 1 96.0682 -0.46
96.0807 C6H10N+ 2 96.0808 -0.65
97.0635 CH9F4+ 2 97.0635 0.44
97.076 C5H9N2+ 1 97.076 -0.11
98.0713 C4H8N3+ 2 98.0713 -0.2
98.0838 C5H10N2+ 1 98.0838 -0.15
99.0916 C5H11N2+ 1 99.0917 -0.58
102.0464 C8H6+ 3 102.0464 -0.31
107.0604 C6H7N2+ 1 107.0604 -0.04
109.0448 C7H6F+ 2 109.0448 -0.1
109.076 C6H9N2+ 1 109.076 -0.32
110.0713 C2H10F4+ 2 110.0713 0.21
110.0839 C6H10N2+ 1 110.0838 0.83
111.0916 C6H11N2+ 1 111.0917 -0.24
112.0869 C5H10N3+ 2 112.0869 -0.52
113.1072 C6H13N2+ 1 113.1073 -0.91
115.0541 CH8F5+ 3 115.0541 0.16
116.0621 C9H8+ 3 116.0621 0.21
120.0371 C8H5F+ 3 120.037 0.83
126.1026 C6H12N3+ 2 126.1026 -0.15
127.0354 C7H5F2+ 2 127.0354 -0.04
127.0865 CH11F4N2+ 1 127.0853 9.8
127.098 C2H13F4N+ 2 127.0979 0.84
127.1104 C6H13N3+ 2 127.1104 0.05
128.1182 C6H14N3+ 2 128.1182 -0.46
140.0433 C8H6F2+ 2 140.0432 0.39
142.1211 C6H14N4+ 2 142.1213 -1.2
143.0729 C10H9N+ 3 143.073 -0.39
145.0259 C7H4F3+ 2 145.026 -0.33
149.0396 C12H5+ 3 149.0386 6.66
151.0353 C9H5F2+ 2 151.0354 -0.37
153.1134 C7H13N4+ 2 153.1135 -0.73
154.0654 C11H8N+ 3 154.0651 1.9
156.0442 C5H6F4N+ 3 156.0431 6.98
156.0681 C2H9F5N2+ 2 156.068 0.21
159.0416 C8H6F3+ 2 159.0416 -0.36
163.1229 C10H15N2+ 2 163.123 -0.36
164.0436 C10H6F2+ 2 164.0432 2.3
165.0509 C10H7F2+ 2 165.051 -0.56
166.0467 C9H6F2N+ 2 166.0463 2.23
169.046 C12H6F+ 3 169.0448 6.79
171.0415 C9H6F3+ 2 171.0416 -0.58
172.0365 C3H4F4N4+ 2 172.0367 -0.71
173.0505 C2H7F6N2+ 2 173.0508 -1.96
174.0527 C8H7F3N+ 2 174.0525 0.81
177.0511 C11H7F2+ 2 177.051 0.36
178.0462 C10H6F2N+ 2 178.0463 -0.55
182.0339 C10H5F3+ 2 182.0338 0.64
183.0416 C10H6F3+ 2 183.0416 -0.01
183.0614 C13H8F+ 3 183.0605 5.33
184.0368 C9H5F3N+ 2 184.0369 -0.06
185.0446 C9H6F3N+ 2 185.0447 -0.29
186.0525 C9H7F3N+ 2 186.0525 -0.26
187.0673 C11H8FN2+ 2 187.0666 3.53
188.0686 C9H9F3N+ 2 188.0682 2.46
190.0467 C11H6F2N+ 2 190.0463 2.27
190.066 C14H8N+ 4 190.0651 4.53
191.0411 C10H5F2N2+ 1 191.0415 -2.33
193.057 C10H7F2N2+ 1 193.0572 -1
196.0368 C10H5F3N+ 2 196.0369 -0.34
197.0562 C6H7F4N3+ 2 197.0571 -4.35
197.0827 C8H11F4N+ 3 197.0822 2.44
198.0525 C10H7F3N+ 2 198.0525 -0.29
199.0479 C9H6F3N2+ 1 199.0478 0.52
200.0686 C10H9F3N+ 2 200.0682 2.36
202.0469 C12H6F2N+ 2 202.0463 3.18
202.0775 C8H11F5+ 4 202.0775 -0.05
203.0685 C13H9F2+ 2 203.0667 8.88
210.0527 C11H7F3N+ 2 210.0525 0.96
211.0478 C10H6F3N2+ 1 211.0478 -0.02
211.0601 C6H7F4N4+ 2 211.0601 -0.17
212.0553 C10H7F3N2+ 1 212.0556 -1.21
212.0682 C11H9F3N+ 2 212.0682 0
213.0632 C10H8F3N2+ 1 213.0634 -0.75
214.0473 C13H6F2N+ 2 214.0463 4.64
217.1011 C17H13+ 4 217.1012 -0.14
218.0525 C8H8F6+ 3 218.0525 0.01
219.0607 C16H8F+ 3 219.0605 1.12
219.0724 C12H9F2N2+ 1 219.0728 -1.95
222.0524 C7H6F4N4+ 2 222.0523 0.37
223.0475 C11H6F3N2+ 1 223.0478 -1.04
224.0676 C7H8F4N4+ 2 224.068 -1.42
225.0634 C11H8F3N2+ 1 225.0634 -0.23
226.0834 C7H10F4N4+ 2 226.0836 -0.89
226.1468 C15H18N2+ 2 226.1464 1.73
227.0717 C4H9F6N4+ 4 227.0726 -3.76
228.0629 C14H8F2N+ 2 228.0619 4.41
230.0969 C17H12N+ 4 230.0964 2.23
234.0707 C11H8F2N4+ 3 234.0712 -2.05
235.0605 C13H8F3N+ 2 235.0603 0.57
235.0789 C11H9F2N4+ 3 235.079 -0.46
237.0633 C12H8F3N2+ 1 237.0634 -0.28
238.0585 C11H7F3N3+ 2 238.0587 -0.5
239.0789 C12H10F3N2+ 1 239.0791 -0.87
239.1543 C16H19N2+ 2 239.1543 0.26
242.1148 C8H14F4N4+ 2 242.1149 -0.48
243.0877 C15H11F2N+ 2 243.0854 9.49
245.0628 C12H7F2N4+ 3 245.0633 -1.97
246.0709 C12H8F2N4+ 3 246.0712 -1.19
246.0838 C10H12F6+ 3 246.0838 0.3
247.0789 C12H9F2N4+ 3 247.079 -0.3
251.0661 C12H8F3N3+ 2 251.0665 -1.54
251.079 C13H10F3N2+ 1 251.0791 -0.39
252.074 C12H9F3N3+ 2 252.0743 -1.15
252.0989 C9H12F4N4+ 2 252.0993 -1.4
253.1446 C7H18F5N4+ 3 253.1446 0.04
255.0852 C11H10F3N4+ 2 255.0852 -0.16
255.1108 C13H14F3N2+ 1 255.1104 1.67
266.0903 C18H12F2+ 2 266.0902 0.49
267.0851 C12H10F3N4+ 2 267.0852 -0.5
269.1271 C14H16F3N2+ 1 269.126 4.05
270.065 C17H9F3+ 2 270.0651 -0.21
270.1336 C14H17F3N2+ 1 270.1338 -0.75
272.081 C17H11F3+ 2 272.0807 1.06
278.0905 C19H12F2+ 2 278.0902 1.11
279.0854 C18H11F2N+ 2 279.0854 -0.12
281.1258 C15H16F3N2+ 1 281.126 -0.81
283.0737 C18H10F3+ 2 283.0729 2.87
284.066 C12H8F4N4+ 5 284.068 -6.99
284.1363 C14H17F3N3+ 2 284.1369 -1.98
285.0887 C18H12F3+ 2 285.0886 0.31
286.0958 C13H12F4N3+ 2 286.0962 -1.27
294.1345 C16H17F3N2+ 1 294.1338 2.28
295.1421 C16H18F3N2+ 1 295.1417 1.51
296.1372 C20H18F2+ 2 296.1371 0.29
298.0838 C18H11F3N+ 2 298.0838 -0.17
299.0913 C13H11F4N4+ 2 299.0914 -0.55
301.0632 C13H8F5N3+ 3 301.0633 -0.41
303.1406 C16H17F2N4+ 3 303.1416 -3.15
307.1415 C17H18F3N2+ 1 307.1417 -0.47
315.0795 C19H11F4+ 3 315.0791 1.2
323.1476 C16H18F3N4+ 2 323.1478 -0.49
327.0658 C14H8F5N4+ 3 327.0664 -1.7
334.1523 C18H19F3N3+ 2 334.1526 -0.85
346.0647 C14H8F6N4+ 3 346.0648 -0.26
347.0723 C14H9F6N4+ 3 347.0726 -0.91
353.0632 C21H7F2N4+ 2 353.0633 -0.48
363.0911 C19H12F5N2+ 1 363.0915 -1.24
366.0712 C19H10F6N+ 2 366.0712 0.1
368.0867 C22H10F2N4+ 2 368.0868 -0.19
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
53.0386 23817.3 2
54.0339 15370.1 1
55.0291 387116.6 46
55.0542 399827.3 48
56.0495 396473.2 47
56.062 81677.6 9
57.0447 255347.6 30
57.0573 46489.1 5
57.0699 58221.2 7
58.0399 55753.9 6
58.0651 545269.4 65
59.0478 13825.6 1
60.0556 26820.4 3
65.0385 15721 1
67.0416 26386.3 3
67.0542 60545.8 7
68.0243 18965.4 2
68.0494 97584.2 11
69.0447 342727 41
69.0698 1185060.9 142
70.0399 164755.4 19
70.0651 1712213.9 206
71.0602 38917.2 4
71.0729 733392.2 88
72.0556 62342.4 7
72.0807 402452.5 48
80.0494 127797.6 15
81.0447 25958.7 3
81.0572 20076.9 2
81.0697 11913.3 1
82.0526 64291 7
82.0651 608110.6 73
83.0478 113298.2 13
83.0603 167976.4 20
83.073 40467.4 4
84.0556 170290.5 20
84.0807 300244.2 36
85.0508 10159.4 1
85.076 37593.5 4
86.0964 489402.7 58
94.0651 74750.2 8
95.0604 130782.3 15
95.0728 13195.4 1
96.0556 119955 14
96.0682 18217.3 2
96.0807 88174.1 10
97.0635 94781.3 11
97.076 1102333.9 132
98.0713 15978.5 1
98.0838 25417 3
99.0916 106858.4 12
102.0464 950031.5 114
107.0604 47557 5
109.0448 205934.8 24
109.076 123300.5 14
110.0713 24515.3 2
110.0839 22579.4 2
111.0916 174123.2 20
112.0869 2214714.2 266
113.1072 664778.7 80
115.0541 8795.1 1
116.0621 10170.4 1
120.0371 27345.9 3
126.1026 849274.2 102
127.0354 34723.9 4
127.0865 85260 10
127.098 17541.1 2
127.1104 240618.2 28
128.1182 1565648.5 188
140.0433 16444.5 1
142.1211 40236.3 4
143.0729 20549.5 2
145.0259 99671 11
149.0396 68970.4 8
151.0353 8301189 999
153.1134 371246.4 44
154.0654 33969.3 4
156.0442 132902.3 15
156.0681 120645.8 14
159.0416 1717006.9 206
163.1229 116468.4 14
164.0436 14873.6 1
165.0509 91267.6 10
166.0467 39210.3 4
169.046 1118793.6 134
171.0415 6859674.5 825
172.0365 42379.7 5
173.0505 11070.5 1
174.0527 29732.2 3
177.0511 95812.8 11
178.0462 1194209.2 143
182.0339 12134.7 1
183.0416 513382.7 61
183.0614 322762.4 38
184.0368 16522.7 1
185.0446 46504.2 5
186.0525 124886.8 15
187.0673 12888.8 1
188.0686 25226.3 3
190.0467 32223.3 3
190.066 102074.3 12
191.0411 13709 1
193.057 42755.6 5
196.0368 528787.1 63
197.0562 14450.8 1
197.0827 35126.5 4
198.0525 402394.6 48
199.0479 22071.3 2
200.0686 20405.1 2
202.0469 20555.4 2
202.0775 12952.1 1
203.0685 11525.9 1
210.0527 51396.7 6
211.0478 18841.6 2
211.0601 25058.8 3
212.0553 28895 3
212.0682 46059.8 5
213.0632 384070.3 46
214.0473 502068.9 60
217.1011 47772.5 5
218.0525 162167.2 19
219.0607 11506.6 1
219.0724 9740.5 1
222.0524 82677.1 9
223.0475 66623.1 8
224.0676 13300.8 1
225.0634 534710.9 64
226.0834 8845.4 1
226.1468 36708.8 4
227.0717 12187.8 1
228.0629 34433.5 4
230.0969 31826 3
234.0707 14684.5 1
235.0605 51624.2 6
235.0789 28349.3 3
237.0633 14231.8 1
238.0585 1117630.2 134
239.0789 92876.1 11
239.1543 29034.9 3
242.1148 11649.4 1
243.0877 15873.9 1
245.0628 9283.2 1
246.0709 48501.6 5
246.0838 25567.9 3
247.0789 260876.3 31
251.0661 12694.9 1
251.079 31867 3
252.074 18900.3 2
252.0989 20375.8 2
253.1446 147203.3 17
255.0852 62694.2 7
255.1108 17890.8 2
266.0903 26534.5 3
267.0851 379132.9 45
269.1271 14015.9 1
270.065 12495.2 1
270.1336 75648.5 9
272.081 31866.4 3
278.0905 68533.8 8
279.0854 59529.7 7
281.1258 40325.9 4
283.0737 15527.6 1
284.066 9087.2 1
284.1363 9831.9 1
285.0887 27442 3
286.0958 58732.1 7
294.1345 12629.3 1
295.1421 12992 1
296.1372 12601.3 1
298.0838 453696.7 54
299.0913 116552.7 14
301.0632 58559 7
303.1406 9621.2 1
307.1415 53405.2 6
315.0795 40923.6 4
323.1476 344382.9 41
327.0658 45961.3 5
334.1523 162693.7 19
346.0647 12806.2 1
347.0723 81048.4 9
353.0632 173112.8 20
363.0911 23621.3 2
366.0712 129772 15
368.0867 308375 37
//
