ACCESSION: MSBNK-LCSB-LU035006
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 9266
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9265
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.750 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 35260737
MS$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$SPLASH: splash10-0udi-2900000000-e00d669351c7c83988e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.33
54.0338 C3H4N+ 1 54.0338 -0.34
55.0291 C2H3N2+ 1 55.0291 -0.07
55.0542 C4H7+ 1 55.0542 -0.3
56.0495 C3H6N+ 1 56.0495 0.04
56.062 C4H8+ 1 56.0621 -0.15
57.0447 C2H5N2+ 1 57.0447 -0.3
57.0573 C3H7N+ 1 57.0573 -0.61
57.0699 C4H9+ 1 57.0699 -0.39
58.0651 C3H8N+ 1 58.0651 -0.12
60.0556 CH6N3+ 1 60.0556 0.28
63.0228 C5H3+ 2 63.0229 -1.37
65.0386 C5H5+ 2 65.0386 0.17
67.0416 C4H5N+ 1 67.0417 -0.72
67.0542 C5H7+ 2 67.0542 -0.76
68.0243 C2H2N3+ 1 68.0243 -0.35
68.0494 C4H6N+ 1 68.0495 -0.43
68.9946 CF3+ 1 68.9947 -0.66
69.0447 C3H5N2+ 1 69.0447 -0.87
69.0698 C5H9+ 2 69.0699 -0.73
70.0399 C2H4N3+ 1 70.04 -0.53
70.0651 C4H8N+ 1 70.0651 -0.93
71.0603 C3H7N2+ 1 71.0604 -0.69
71.0729 C4H9N+ 1 71.073 -1.16
72.0555 C2H6N3+ 1 72.0556 -1.52
72.0807 C4H10N+ 1 72.0808 -0.96
75.0039 C3HF2+ 1 75.0041 -1.89
75.0228 CH2FN3+ 2 75.0227 1.29
76.0307 C6H4+ 2 76.0308 -0.87
77.0197 C3H3F2+ 1 77.0197 -0.9
80.0494 C5H6N+ 2 80.0495 -1.11
81.0447 C4H5N2+ 1 81.0447 -0.75
81.0572 C5H7N+ 2 81.0573 -1.16
82.0525 C4H6N2+ 1 82.0525 -0.38
82.0651 C5H8N+ 2 82.0651 -0.51
83.0477 C3H5N3+ 2 83.0478 -1.12
83.0603 C4H7N2+ 1 83.0604 -0.88
84.0556 C3H6N3+ 2 84.0556 -0.87
84.0808 C5H10N+ 2 84.0808 -0.12
85.0507 C2H5N4+ 1 85.0509 -1.52
85.076 C4H9N2+ 1 85.076 -0.69
86.0964 C5H12N+ 2 86.0964 0.12
91.0542 C7H7+ 2 91.0542 0.16
94.0651 C6H8N+ 2 94.0651 -0.56
95.049 CH7F4+ 2 95.0478 12.35
95.0603 C5H7N2+ 1 95.0604 -0.57
96.0443 F4H6N+ 2 96.0431 12.84
96.0556 C4H6N3+ 2 96.0556 -0.67
96.0806 CH9FN4+ 2 96.0806 0.32
97.0635 CH9F4+ 2 97.0635 0.13
97.076 C5H9N2+ 1 97.076 -0.19
99.0915 C5H11N2+ 1 99.0917 -1.35
101.0198 C5H3F2+ 2 101.0197 0.17
102.0464 C8H6+ 3 102.0464 -0.23
107.0603 C6H7N2+ 1 107.0604 -0.47
109.0448 C7H6F+ 2 109.0448 0.04
110.0713 C2H10F4+ 2 110.0713 -0.14
111.0915 C6H11N2+ 1 111.0917 -1.2
112.0869 C5H10N3+ 2 112.0869 -0.52
113.1072 C6H13N2+ 1 113.1073 -0.84
115.0541 CH8F5+ 3 115.0541 0.09
116.0495 C8H6N+ 3 116.0495 0.43
116.062 C9H8+ 3 116.0621 -0.52
119.0491 C3H7F4+ 2 119.0478 10.99
120.037 C8H5F+ 3 120.037 0.01
121.0446 C3H5F2N3+ 3 121.0446 0.11
125.0197 C7H3F2+ 2 125.0197 0.09
126.1026 C6H12N3+ 2 126.1026 -0.15
127.0353 C7H5F2+ 2 127.0354 -0.46
127.0415 CH6F5N+ 3 127.0415 0.22
128.1181 C6H14N3+ 2 128.1182 -0.58
129.0446 F5H6N2+ 2 129.0446 0.52
131.0292 C9H4F+ 3 131.0292 0.17
133.0448 C9H6F+ 3 133.0448 -0.36
138.0272 C3H3F3N3+ 2 138.0274 -1.4
139.0353 C3H4F3N3+ 2 139.0352 0.71
140.0494 C10H6N+ 3 140.0495 -0.56
145.026 C7H4F3+ 2 145.026 -0.02
147.0353 C8H4FN2+ 2 147.0353 -0.25
149.0397 C12H5+ 3 149.0386 7.38
151.0353 C9H5F2+ 2 151.0354 -0.47
152.0304 C3H3F3N4+ 2 152.0304 -0.02
153.1133 C7H13N4+ 2 153.1135 -1.13
154.065 C3H9F5N+ 3 154.065 0.06
155.0601 C2H8F5N2+ 2 155.0602 -0.89
156.0443 C5H6F4N+ 3 156.0431 7.57
158.04 C10H5FN+ 3 158.0401 -0.06
159.0415 C8H6F3+ 2 159.0416 -0.45
163.0554 C13H7+ 4 163.0542 6.98
164.0434 C10H6F2+ 2 164.0432 1
165.0509 C5H6F3N3+ 2 165.0508 0.19
166.0464 C9H6F2N+ 2 166.0463 0.67
169.0261 C9H4F3+ 2 169.026 1.09
169.0459 C12H6F+ 3 169.0448 6.24
170.0709 C2H9F5N3+ 3 170.0711 -1.44
171.0415 C9H6F3+ 2 171.0416 -0.4
172.0366 C3H4F4N4+ 2 172.0367 -0.18
174.0347 C13H4N+ 4 174.0338 5.24
174.0533 C8H7F3N+ 2 174.0525 4.41
176.0306 C10H4F2N+ 2 176.0306 0.01
177.0507 C6H6F3N3+ 2 177.0508 -0.49
178.0462 C10H6F2N+ 2 178.0463 -0.47
182.034 C10H5F3+ 2 182.0338 0.98
183.0416 C10H6F3+ 2 183.0416 0.16
183.0615 C13H8F+ 3 183.0605 5.83
184.0368 C9H5F3N+ 2 184.0369 -0.06
185.0446 C9H6F3N+ 2 185.0447 -0.29
186.0521 C4H6F4N4+ 2 186.0523 -1.16
188.0433 C12H6F2+ 2 188.0432 0.7
189.0508 C7H6F3N3+ 2 189.0508 -0.17
190.0662 C14H8N+ 4 190.0651 5.73
191.0414 C10H5F2N2+ 1 191.0415 -0.5
194.0412 C13H5FN+ 3 194.0401 5.9
196.0368 C10H5F3N+ 2 196.0369 -0.27
197.0439 C5H5F4N4+ 2 197.0445 -3.02
197.0826 C8H11F4N+ 3 197.0822 2.2
198.0527 C10H7F3N+ 2 198.0525 1.18
202.0466 C12H6F2N+ 2 202.0463 1.82
203.0858 C16H11+ 4 203.0855 1.22
209.0568 C7H7F4N3+ 2 209.0571 -1.11
211.0599 C6H7F4N4+ 2 211.0601 -0.96
213.0634 C10H8F3N2+ 1 213.0634 -0.11
214.0472 C13H6F2N+ 2 214.0463 4.43
215.0853 C12H10FN3+ 4 215.0853 -0.25
216.0933 C17H12+ 4 216.0934 -0.02
218.053 C16H7F+ 3 218.0526 1.8
222.0523 C7H6F4N4+ 2 222.0523 -0.25
228.0629 C14H8F2N+ 2 228.0619 4.34
229.0889 C17H11N+ 4 229.0886 1.22
238.0583 C11H7F3N3+ 2 238.0587 -1.52
238.0774 C6H10F6N3+ 4 238.0773 0.24
246.0702 C12H8F2N4+ 3 246.0712 -3.86
246.0838 C10H12F6+ 3 246.0838 -0.01
251.0663 C12H8F3N3+ 2 251.0665 -0.87
258.0709 C13H8F2N4+ 3 258.0712 -1.02
271.0729 C17H10F3+ 2 271.0729 -0.02
278.0771 C13H9F3N4+ 2 278.0774 -0.9
283.0732 C18H10F3+ 2 283.0729 1.03
284.0672 C12H8F4N4+ 2 284.068 -2.8
297.0762 C18H10F3N+ 2 297.076 0.59
301.0632 C13H8F5N3+ 3 301.0633 -0.21
366.0714 C19H10F6N+ 2 366.0712 0.51
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
53.0386 71819 4
54.0338 36561.6 2
55.0291 404547.1 24
55.0542 408551.9 24
56.0495 723414.6 43
56.062 205245.5 12
57.0447 178626.1 10
57.0573 92276.8 5
57.0699 43556.6 2
58.0651 552143.2 33
60.0556 18494.2 1
63.0228 33971.9 2
65.0386 38526.7 2
67.0416 55731.1 3
67.0542 62572.5 3
68.0243 81928.6 4
68.0494 142086.2 8
68.9946 174906.7 10
69.0447 233700.4 14
69.0698 328044.6 19
70.0399 159210.4 9
70.0651 1089485 66
71.0603 37949.8 2
71.0729 254170.8 15
72.0555 29363.2 1
72.0807 173675.4 10
75.0039 41485 2
75.0228 178149.9 10
76.0307 62500.9 3
77.0197 39211.6 2
80.0494 132801.9 8
81.0447 23615.8 1
81.0572 27726.6 1
82.0525 81011.4 4
82.0651 285685.8 17
83.0477 53419.7 3
83.0603 222913.1 13
84.0556 96971.6 5
84.0808 164082 9
85.0507 30383.7 1
85.076 33639.8 2
86.0964 122922.8 7
91.0542 45729.9 2
94.0651 62454.1 3
95.049 29284.8 1
95.0603 143480 8
96.0443 35980.3 2
96.0556 202209.5 12
96.0806 20060.1 1
97.0635 97174.9 5
97.076 370740 22
99.0915 24373.7 1
101.0198 298169.1 18
102.0464 3082033.8 187
107.0603 65235.5 3
109.0448 1226980.1 74
110.0713 40106.6 2
111.0915 55144.8 3
112.0869 1070655.2 65
113.1072 118887.5 7
115.0541 81706.1 4
116.0495 34990.1 2
116.062 53330.4 3
119.0491 119776.5 7
120.037 133680.6 8
121.0446 75326.6 4
125.0197 273132.6 16
126.1026 163185.5 9
127.0353 55302.7 3
127.0415 84500.5 5
128.1181 392243.2 23
129.0446 255715.8 15
131.0292 358258.1 21
133.0448 224807.6 13
138.0272 39878.3 2
139.0353 89806.9 5
140.0494 18073 1
145.026 648512.1 39
147.0353 93912.6 5
149.0397 102135.9 6
151.0353 16446577 999
152.0304 32395.8 1
153.1133 92088 5
154.065 61182.9 3
155.0601 35057.1 2
156.0443 117947.4 7
158.04 407906.2 24
159.0415 773529.6 46
163.0554 23885.3 1
164.0434 64698.7 3
165.0509 94824.2 5
166.0464 81133.9 4
169.0261 225429.8 13
169.0459 1318604.4 80
170.0709 23389.7 1
171.0415 644733.8 39
172.0366 51847.6 3
174.0347 26088.8 1
174.0533 16603.4 1
176.0306 339505.1 20
177.0507 68118.1 4
178.0462 1078840 65
182.034 72457.5 4
183.0416 209571.1 12
183.0615 338223.4 20
184.0368 22099 1
185.0446 70573.7 4
186.0521 17646.7 1
188.0433 37422.7 2
189.0508 24852.9 1
190.0662 60305.3 3
191.0414 65056.1 3
194.0412 106249.2 6
196.0368 586897.1 35
197.0439 46790.9 2
197.0826 36948.2 2
198.0527 162281.7 9
202.0466 46823.4 2
203.0858 21336.3 1
209.0568 19515.4 1
211.0599 21783.2 1
213.0634 32861.4 1
214.0472 202831.4 12
215.0853 79990.4 4
216.0933 35901.3 2
218.053 51896.2 3
222.0523 30198.1 1
228.0629 35770 2
229.0889 33366.9 2
238.0583 18775.6 1
238.0774 21675.6 1
246.0702 27194.3 1
246.0838 19574.6 1
251.0663 67568.7 4
258.0709 55395.1 3
271.0729 16743.2 1
278.0771 35532 2
283.0732 16753.5 1
284.0672 35965.1 2
297.0762 17342.6 1
301.0632 28943.6 1
366.0714 17961.6 1
//
