ACCESSION: MSBNK-LCSB-LU035003
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 9324
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9322
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.750 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 41741041
MS$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$SPLASH: splash10-0100-6958100000-37d2b958b9a0896c36dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.04
55.0291 C2H3N2+ 1 55.0291 -0.27
55.0542 C4H7+ 1 55.0542 -0.17
56.0495 C3H6N+ 1 56.0495 -0.17
56.0621 C4H8+ 1 56.0621 1.01
57.0447 C2H5N2+ 1 57.0447 -0.5
57.0699 C4H9+ 1 57.0699 -0.13
58.04 CH4N3+ 1 58.04 -0.22
58.0651 C3H8N+ 1 58.0651 -0.58
60.0556 CH6N3+ 1 60.0556 -1.18
67.0542 C5H7+ 2 67.0542 -1.1
68.0494 C4H6N+ 1 68.0495 -0.76
69.0447 C3H5N2+ 1 69.0447 -0.98
69.0698 C5H9+ 2 69.0699 -1.28
70.0399 C2H4N3+ 1 70.04 -1.62
70.065 C4H8N+ 1 70.0651 -1.26
71.0603 C3H7N2+ 1 71.0604 -1.12
71.0729 C4H9N+ 1 71.073 -1.16
72.0555 C2H6N3+ 1 72.0556 -1.1
72.0807 C4H10N+ 1 72.0808 -1.28
80.0494 C5H6N+ 2 80.0495 -0.83
81.0448 C4H5N2+ 1 81.0447 0.38
81.0697 CH8FN3+ 2 81.0697 0.9
82.0524 C4H6N2+ 1 82.0525 -1.59
82.0651 C5H8N+ 2 82.0651 -0.7
83.0477 C3H5N3+ 2 83.0478 -0.76
83.0603 C4H7N2+ 1 83.0604 -1.07
83.073 C5H9N+ 2 83.073 0.37
84.0556 C3H6N3+ 2 84.0556 -0.6
84.0807 C5H10N+ 2 84.0808 -0.57
85.0509 C2H5N4+ 1 85.0509 0.9
85.0759 C4H9N2+ 1 85.076 -1.14
86.0964 C5H12N+ 2 86.0964 -0.77
94.0651 C6H8N+ 2 94.0651 -0.07
95.0604 C5H7N2+ 1 95.0604 0.23
96.0555 C4H6N3+ 2 96.0556 -0.83
96.0679 C5H8N2+ 1 96.0682 -3.48
96.0807 C6H10N+ 2 96.0808 -0.57
97.076 C5H9N2+ 1 97.076 -0.34
98.0838 C5H10N2+ 1 98.0838 -0.15
99.0916 C5H11N2+ 1 99.0917 -0.27
102.0463 C8H6+ 3 102.0464 -0.68
107.0604 C6H7N2+ 1 107.0604 -0.12
109.0448 C7H6F+ 2 109.0448 0.18
109.076 C6H9N2+ 1 109.076 -0.25
110.0839 C6H10N2+ 1 110.0838 0.83
111.0791 C5H9N3+ 2 111.0791 0.06
111.0916 C6H11N2+ 1 111.0917 -0.45
112.0869 C5H10N3+ 2 112.0869 -0.52
112.0993 C6H12N2+ 1 112.0995 -1.84
113.1072 C6H13N2+ 1 113.1073 -0.91
126.1025 C6H12N3+ 2 126.1026 -0.34
127.0865 CH11F4N2+ 1 127.0853 9.92
127.1103 C6H13N3+ 2 127.1104 -0.55
128.1181 C6H14N3+ 2 128.1182 -0.82
142.1211 C6H14N4+ 2 142.1213 -1.09
149.0397 C12H5+ 3 149.0386 7.48
151.0353 C9H5F2+ 2 151.0354 -0.57
153.0517 C9H7F2+ 2 153.051 4.16
153.1134 C7H13N4+ 2 153.1135 -0.33
154.065 C3H9F5N+ 3 154.065 -0.04
156.0443 C5H6F4N+ 3 156.0431 7.86
156.068 C2H9F5N2+ 2 156.068 -0.08
159.0416 C8H6F3+ 2 159.0416 -0.36
163.1229 C2H16F5N2+ 2 163.1228 0.24
165.0508 C5H6F3N3+ 2 165.0508 -0.46
166.0464 C9H6F2N+ 2 166.0463 0.49
169.046 C12H6F+ 3 169.0448 7.06
172.0365 C3H4F4N4+ 2 172.0367 -0.71
177.051 C11H7F2+ 2 177.051 0.01
183.0416 C10H6F3+ 2 183.0416 -0.26
183.061 C13H8F+ 3 183.0605 3.16
185.0448 C9H6F3N+ 2 185.0447 0.7
185.0569 C5H7F4N3+ 2 185.0571 -0.95
186.0525 C9H7F3N+ 2 186.0525 -0.1
187.0668 C11H8FN2+ 2 187.0666 0.84
188.0681 C9H9F3N+ 2 188.0682 -0.46
190.0469 C11H6F2N+ 2 190.0463 3.48
190.0661 C14H8N+ 4 190.0651 5.01
191.0415 C10H5F2N2+ 1 191.0415 -0.1
193.058 C10H7F2N2+ 1 193.0572 4.06
197.0569 C6H7F4N3+ 2 197.0571 -0.94
198.0524 C5H6F4N4+ 2 198.0523 0.26
199.0475 C9H6F3N2+ 1 199.0478 -1.17
200.0684 C10H9F3N+ 2 200.0682 1.21
203.0682 C13H9F2+ 2 203.0667 7.68
209.057 C7H7F4N3+ 2 209.0571 -0.16
210.0526 C11H7F3N+ 2 210.0525 0.31
211.06 C6H7F4N4+ 2 211.0601 -0.75
212.0563 C10H7F3N2+ 1 212.0556 3.32
213.0632 C10H8F3N2+ 1 213.0634 -0.83
214.0472 C13H6F2N+ 2 214.0463 4.28
216.0636 C13H8F2N+ 2 216.0619 7.61
218.0527 C16H7F+ 3 218.0526 0.33
219.0736 C12H9F2N2+ 1 219.0728 3.49
222.0523 C7H6F4N4+ 2 222.0523 -0.04
223.0476 C11H6F3N2+ 1 223.0478 -0.7
225.0633 C11H8F3N2+ 1 225.0634 -0.44
226.0834 C7H10F4N4+ 2 226.0836 -0.76
226.1466 C15H18N2+ 2 226.1464 0.51
235.0601 C8H7F4N4+ 2 235.0601 -0.14
235.0789 C11H9F2N4+ 3 235.079 -0.33
238.0585 C11H7F3N3+ 2 238.0587 -0.75
239.0787 C12H10F3N2+ 1 239.0791 -1.57
239.1542 C16H19N2+ 2 239.1543 -0.31
240.0741 C11H9F3N3+ 2 240.0743 -0.77
242.1147 C8H14F4N4+ 2 242.1149 -0.79
243.0879 C15H11F2N+ 2 243.0854 10.05
247.0787 C12H9F2N4+ 3 247.079 -1.11
251.0792 C13H10F3N2+ 1 251.0791 0.4
252.0738 C12H9F3N3+ 2 252.0743 -2.18
252.0992 C9H12F4N4+ 2 252.0993 -0.19
253.1447 C7H18F5N4+ 3 253.1446 0.22
255.085 C11H10F3N4+ 2 255.0852 -0.64
259.0792 C18H10FN+ 3 259.0792 -0.06
267.085 C12H10F3N4+ 2 267.0852 -0.73
270.1334 C14H17F3N2+ 1 270.1338 -1.54
271.0731 C17H10F3+ 2 271.0729 0.88
272.0807 C17H11F3+ 2 272.0807 -0.17
275.1351 C16H17F2N2+ 1 275.1354 -1.06
279.0854 C18H11F2N+ 2 279.0854 -0.01
281.1258 C15H16F3N2+ 1 281.126 -0.59
283.0732 C18H10F3+ 2 283.0729 1.14
284.1362 C14H17F3N3+ 2 284.1369 -2.41
286.0962 C13H12F4N3+ 2 286.0962 0.01
293.1254 C16H16F3N2+ 1 293.126 -2.15
294.1338 C16H17F3N2+ 1 294.1338 0
295.1415 C16H18F3N2+ 1 295.1417 -0.45
298.0837 C18H11F3N+ 2 298.0838 -0.27
298.1526 C15H19F3N3+ 2 298.1526 0.07
299.0915 C13H11F4N4+ 2 299.0914 0.26
301.0629 C13H8F5N3+ 3 301.0633 -1.22
303.1414 C16H17F2N4+ 3 303.1416 -0.43
307.1422 C17H18F3N2+ 1 307.1417 1.72
308.0682 C19H9F3N+ 2 308.0682 0.18
315.0799 C19H11F4+ 3 315.0791 2.56
323.1476 C16H18F3N4+ 2 323.1478 -0.59
326.0783 C22H10F2N+ 2 326.0776 2.16
334.1523 C18H19F3N3+ 2 334.1526 -0.85
335.1464 C17H18F3N4+ 5 335.1478 -4.24
336.1548 C17H19F3N4+ 2 336.1556 -2.44
340.0678 C21H8F2N3+ 2 340.0681 -0.7
344.0897 C25H11FN+ 4 344.087 7.92
348.0804 C14H10F6N4+ 3 348.0804 0.03
353.0629 C21H7F2N4+ 2 353.0633 -1.17
363.0907 C19H12F5N2+ 2 363.0915 -2.17
366.0707 C22H8F2N4+ 2 366.0712 -1.12
368.0867 C22H10F2N4+ 2 368.0868 -0.19
467.1917 C25H25F6N2+ 1 467.1916 0.19
478.1717 C25H22F6N3+ 1 478.1712 0.85
495.1978 C25H25F6N4+ 1 495.1978 0.01
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
53.0386 8799.8 1
55.0291 176588.8 20
55.0542 169753.8 19
56.0495 197304.6 22
56.0621 29351 3
57.0447 255435.1 29
57.0699 29496.3 3
58.04 70512.7 8
58.0651 316015.6 36
60.0556 25589.7 2
67.0542 27397.7 3
68.0494 73432.6 8
69.0447 236815.1 27
69.0698 1388202.9 159
70.0399 68803.2 7
70.065 1251258.4 143
71.0603 27284.7 3
71.0729 448648 51
72.0555 33079 3
72.0807 356926.2 41
80.0494 74502.2 8
81.0448 11111.1 1
81.0697 14906 1
82.0524 33406 3
82.0651 513590.1 59
83.0477 107510.6 12
83.0603 64136.7 7
83.073 44333.1 5
84.0556 156749.7 18
84.0807 248961.2 28
85.0509 10221.8 1
85.0759 39792.8 4
86.0964 1294886.9 148
94.0651 80528.7 9
95.0604 67324 7
96.0555 31583.7 3
96.0679 9063.2 1
96.0807 97543 11
97.076 1593125.4 183
98.0838 15543.2 1
99.0916 139157.8 15
102.0463 90469.9 10
107.0604 9878.3 1
109.0448 17235.6 1
109.076 175438.5 20
110.0839 12682.5 1
111.0791 24638.4 2
111.0916 220754.2 25
112.0869 1405785.8 161
112.0993 292219.1 33
113.1072 1075169.5 123
126.1025 2210535 254
127.0865 312210.1 35
127.1103 716391.4 82
128.1181 2662355 306
142.1211 100221.5 11
149.0397 8881.1 1
151.0353 1284631.5 147
153.0517 12532.3 1
153.1134 187198 21
154.065 16926.9 1
156.0443 27803.8 3
156.068 34237.7 3
159.0416 1132823.9 130
163.1229 181077.1 20
165.0508 13772.7 1
166.0464 10740.1 1
169.046 142112.6 16
172.0365 18285.8 2
177.051 59999.8 6
183.0416 630341.4 72
183.061 56184.1 6
185.0448 16616.9 1
185.0569 29480.7 3
186.0525 53179.1 6
187.0668 14496.1 1
188.0681 25824.2 2
190.0469 39203.5 4
190.0661 38905.9 4
191.0415 9385.6 1
193.058 12357 1
197.0569 25111.4 2
198.0524 311789.9 35
199.0475 24341.8 2
200.0684 44743.1 5
203.0682 10662 1
209.057 111985.8 12
210.0526 68275.4 7
211.06 10132.9 1
212.0563 17372.7 1
213.0632 663827.1 76
214.0472 141503.4 16
216.0636 14127.3 1
218.0527 70699.4 8
219.0736 9997.3 1
222.0523 76312.6 8
223.0476 102774.5 11
225.0633 832567.4 95
226.0834 15248.4 1
226.1466 92893.8 10
235.0601 22035.8 2
235.0789 28348 3
238.0585 2409624.8 277
239.0787 86333 9
239.1542 32475.1 3
240.0741 24658.7 2
242.1147 16059.2 1
243.0879 15301.4 1
247.0787 168339.1 19
251.0792 13712.6 1
252.0738 41669.6 4
252.0992 19493.6 2
253.1447 184797.5 21
255.085 155129.2 17
259.0792 23507.6 2
267.085 939348.6 107
270.1334 115218.6 13
271.0731 16488.5 1
272.0807 36073.4 4
275.1351 93632 10
279.0854 46986.2 5
281.1258 249861.4 28
283.0732 15819.2 1
284.1362 55582.4 6
286.0962 54221.9 6
293.1254 11726.8 1
294.1338 38439.5 4
295.1415 271573.7 31
298.0837 227628.7 26
298.1526 104768.2 12
299.0915 163587 18
301.0629 63659.5 7
303.1414 66477.2 7
307.1422 90818.6 10
308.0682 28775.8 3
315.0799 54855.3 6
323.1476 8689319 999
326.0783 27281.9 3
334.1523 375762 43
335.1464 36430.3 4
336.1548 21278.9 2
340.0678 39951.9 4
344.0897 41296.9 4
348.0804 216545.6 24
353.0629 142618.3 16
363.0907 11318.8 1
366.0707 100900 11
368.0867 3121893.5 358
467.1917 29403.9 3
478.1717 34478.8 3
495.1978 1471188.8 169
//
