ACCESSION: MSBNK-LCSB-LU025405
RECORD_TITLE: Fenpyroximate (Z,E); 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 254
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 10529
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10528
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fenpyroximate (Z,E)
CH$NAME: tert-butyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H27N3O4
CH$EXACT_MASS: 421.2002
CH$SMILES: CN1N=C(C)C(C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3
CH$LINK: CAS
111812-58-9
CH$LINK: PUBCHEM
CID:107760
CH$LINK: INCHIKEY
YYJNOYZRYGDPNH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
96921
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.132 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 422.2074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16987994.75
MS$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$SPLASH: splash10-053s-5900000000-478f251860747890907a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.56
52.0182 C3H2N+ 1 52.0182 0.74
53.0022 C3HO+ 1 53.0022 -0.6
53.0386 C4H5+ 1 53.0386 0.17
54.0338 C3H4N+ 1 54.0338 -0.13
55.0178 C3H3O+ 1 55.0178 -0.57
55.0416 C3H5N+ 1 55.0417 -0.25
55.0544 C4H7+ 1 55.0542 2.95
56.0495 C3H6N+ 1 56.0495 -0.1
57.0447 C2H5N2+ 1 57.0447 -0.16
57.0698 C4H9+ 1 57.0699 -0.59
58.0287 C2H4NO+ 1 58.0287 -0.63
63.0229 C5H3+ 1 63.0229 -0.59
64.0307 C5H4+ 1 64.0308 -0.35
65.0385 C5H5+ 1 65.0386 -0.65
66.0338 C4H4N+ 1 66.0338 -0.55
66.0463 C5H6+ 1 66.0464 -0.94
67.0178 C4H3O+ 1 67.0178 -0.3
67.029 C3H3N2+ 1 67.0291 -0.68
67.0416 C4H5N+ 1 67.0417 -0.49
67.0543 C5H7+ 1 67.0542 1.17
68.013 C3H2NO+ 1 68.0131 -0.87
68.0369 C3H4N2+ 1 68.0369 -0.61
68.0494 C4H6N+ 1 68.0495 -0.99
69.0447 C3H5N2+ 1 69.0447 -0.98
69.0572 C4H7N+ 1 69.0573 -1.24
70.0287 C3H4NO+ 1 70.0287 -1.14
71.0603 C3H7N2+ 1 71.0604 -1.23
74.0964 C4H12N+ 1 74.0964 0.03
77.0383 C6H5+ 1 77.0386 -2.96
78.0339 C5H4N+ 1 78.0338 0.7
78.0463 C6H6+ 1 78.0464 -0.81
79.0291 C4H3N2+ 1 79.0291 -0.01
79.0415 C5H5N+ 1 79.0417 -1.5
79.0542 C6H7+ 1 79.0542 -0.76
80.013 C4H2NO+ 1 80.0131 -0.53
80.0368 C4H4N2+ 1 80.0369 -1.17
80.0494 C5H6N+ 1 80.0495 -0.92
81.0447 C4H5N2+ 1 81.0447 -0.46
82.0287 C4H4NO+ 1 82.0287 -0.5
82.0525 C4H6N2+ 1 82.0525 -1.13
83.0604 C4H7N2+ 1 83.0604 -0.24
84.0444 C4H6NO+ 1 84.0444 -0.29
89.0386 C7H5+ 1 89.0386 0.12
90.0464 C7H6+ 1 90.0464 -0.28
91.0416 C6H5N+ 1 91.0417 -0.22
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.45
92.0621 C7H8+ 1 92.0621 0.18
93.0448 C5H5N2+ 1 93.0447 0.35
93.0573 C6H7N+ 1 93.0573 -0.18
94.0287 C5H4NO+ 1 94.0287 -0.31
94.0413 C6H6O+ 2 94.0413 0.15
94.0525 C5H6N2+ 1 94.0525 -0.21
94.0651 C6H8N+ 1 94.0651 -0.48
95.0492 C6H7O+ 2 95.0491 0.18
95.0603 C5H7N2+ 1 95.0604 -0.49
96.0444 C5H6NO+ 1 96.0444 0.56
96.0681 C5H8N2+ 1 96.0682 -0.54
97.0396 C4H5N2O+ 1 97.0396 -0.18
99.0552 C4H7N2O+ 1 99.0553 -0.72
102.0463 C8H6+ 1 102.0464 -0.68
103.0416 C7H5N+ 1 103.0417 -0.83
103.0542 C8H7+ 1 103.0542 -0.41
104.0494 C7H6N+ 1 104.0495 -0.41
105.0336 C7H5O+ 2 105.0335 0.92
105.0447 C6H5N2+ 1 105.0447 -0.2
105.0572 C7H7N+ 1 105.0573 -1.1
105.0698 C8H9+ 1 105.0699 -0.32
106.0651 C7H8N+ 1 106.0651 -0.18
107.024 C5H3N2O+ 1 107.024 0.53
107.0491 C7H7O+ 2 107.0491 -0.52
108.0445 C6H6NO+ 1 108.0444 0.97
108.0556 C5H6N3+ 2 108.0556 -0.54
109.0396 C5H5N2O+ 1 109.0396 -0.1
109.0521 C6H7NO+ 1 109.0522 -0.76
109.0645 C7H9O+ 2 109.0648 -2.32
110.0236 C5H4NO2+ 1 110.0237 -0.22
110.0474 C5H6N2O+ 1 110.0475 -0.41
110.0713 C5H8N3+ 2 110.0713 -0.18
111.044 C6H7O2+ 2 111.0441 -0.21
111.0552 C5H7N2O+ 1 111.0553 -0.37
112.0631 C5H8N2O+ 1 112.0631 0.08
113.071 C5H9N2O+ 1 113.0709 0.52
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.62
116.062 C9H8+ 1 116.0621 -0.71
117.0572 C8H7N+ 1 117.0573 -0.45
117.0697 C9H9+ 1 117.0699 -1.13
118.0412 C8H6O+ 2 118.0413 -0.69
118.065 C8H8N+ 1 118.0651 -0.67
119.0494 C8H7O+ 2 119.0491 1.79
119.0604 C7H7N2+ 1 119.0604 0.1
120.0444 C7H6NO+ 1 120.0444 -0.33
120.0556 C6H6N3+ 2 120.0556 0.09
120.0809 C8H10N+ 1 120.0808 0.81
121.0397 C6H5N2O+ 1 121.0396 0.23
121.0634 C6H7N3+ 2 121.0634 -0.26
121.076 C7H9N2+ 1 121.076 -0.34
122.0712 C6H8N3+ 2 122.0713 -0.53
123.0552 C6H7N2O+ 1 123.0553 -0.64
124.0506 C5H6N3O+ 2 124.0505 0.71
125.0706 C6H9N2O+ 1 125.0709 -2.39
127.05 C5H7N2O2+ 1 127.0502 -1.81
127.0545 C10H7+ 1 127.0542 1.83
128.0494 C9H6N+ 1 128.0495 -0.76
128.062 C10H8+ 1 128.0621 -0.78
129.0447 C8H5N2+ 1 129.0447 -0.47
129.0573 C9H7N+ 1 129.0573 -0.37
129.0698 C10H9+ 1 129.0699 -0.87
130.0651 C9H8N+ 1 130.0651 -0.11
131.0492 C9H7O+ 2 131.0491 0.42
131.0603 C8H7N2+ 1 131.0604 -0.42
131.0729 C9H9N+ 1 131.073 -0.55
132.0444 C8H6NO+ 1 132.0444 0.12
132.0566 C9H8O+ 2 132.057 -2.45
132.0681 C8H8N2+ 1 132.0682 -0.39
132.0807 C9H10N+ 1 132.0808 -0.64
133.0521 C8H7NO+ 1 133.0522 -0.9
133.0761 C8H9N2+ 1 133.076 0.55
134.0601 C8H8NO+ 1 134.06 0.38
135.044 C8H7O2+ 2 135.0441 -0.68
136.0505 C6H6N3O+ 2 136.0505 -0.32
137.0584 C6H7N3O+ 2 137.0584 0.6
138.0662 C6H8N3O+ 2 138.0662 -0.27
139.0502 C6H7N2O2+ 1 139.0502 0.12
140.0495 C10H6N+ 1 140.0495 0.2
141.0573 C10H7N+ 1 141.0573 0.22
142.0525 C9H6N2+ 1 142.0525 -0.5
142.0651 C10H8N+ 1 142.0651 -0.2
143.0367 C9H5NO+ 1 143.0366 1.06
143.0604 C9H7N2+ 1 143.0604 -0.16
143.0729 C10H9N+ 1 143.073 -0.6
144.0444 C9H6NO+ 1 144.0444 -0.2
144.0807 C10H10N+ 1 144.0808 -0.69
145.0659 C10H9O+ 1 145.0648 7.79
145.0759 C9H9N2+ 1 145.076 -0.86
146.0599 C9H8NO+ 1 146.06 -0.9
146.0837 C9H10N2+ 1 146.0838 -1.04
147.0916 C9H11N2+ 1 147.0917 -0.81
148.0756 C9H10NO+ 1 148.0757 -0.64
149.071 C8H9N2O+ 1 149.0709 0.53
154.0661 C11H8N+ 1 154.0651 6.55
155.0496 C11H7O+ 2 155.0491 2.83
155.0602 C10H7N2+ 1 155.0604 -0.83
156.0443 C10H6NO+ 1 156.0444 -0.48
156.068 C10H8N2+ 1 156.0682 -1.2
156.0806 C11H10N+ 1 156.0808 -0.92
157.0606 C6H9N2O3+ 1 157.0608 -0.99
157.076 C10H9N2+ 1 157.076 -0.2
158.0474 C9H6N2O+ 1 158.0475 -0.13
158.06 C10H8NO+ 1 158.06 -0.34
158.0839 C10H10N2+ 1 158.0838 0.01
159.0678 C10H9NO+ 1 159.0679 -0.22
159.0916 C10H11N2+ 1 159.0917 -0.26
160.0393 C9H6NO2+ 1 160.0393 -0.34
160.0756 C10H10NO+ 1 160.0757 -0.58
161.047 C9H7NO2+ 1 161.0471 -0.51
161.071 C9H9N2O+ 1 161.0709 0.22
162.0548 C9H8NO2+ 1 162.055 -0.77
163.0861 C9H11N2O+ 2 163.0866 -2.84
168.068 C11H8N2+ 2 168.0682 -1
169.076 C11H9N2+ 1 169.076 -0.08
170.0599 C11H8NO+ 1 170.06 -0.74
170.0709 C10H8N3+ 3 170.0713 -1.93
170.0835 C11H10N2+ 2 170.0838 -1.85
171.0552 C10H7N2O+ 1 171.0553 -0.61
171.0678 C11H9NO+ 1 171.0679 -0.36
171.0787 C10H9N3+ 3 171.0791 -2.08
171.0914 C11H11N2+ 2 171.0917 -1.38
172.0758 C11H10NO+ 1 172.0757 0.81
172.0866 C10H10N3+ 3 172.0869 -1.96
173.0709 C10H9N2O+ 1 173.0709 0.04
173.1075 C11H13N2+ 1 173.1073 1.05
174.0548 C10H8NO2+ 1 174.055 -0.96
174.0787 C10H10N2O+ 2 174.0788 -0.46
174.1024 C10H12N3+ 3 174.1026 -0.76
175.0633 C10H9NO2+ 1 175.0628 3.16
175.0866 C10H11N2O+ 1 175.0866 0.08
177.042 C9H7NO3+ 1 177.042 0.02
183.0553 C11H7N2O+ 2 183.0553 -0.04
184.0632 C11H8N2O+ 1 184.0631 0.64
184.0756 C12H10NO+ 2 184.0757 -0.7
184.087 C11H10N3+ 3 184.0869 0.19
185.0709 C11H9N2O+ 2 185.0709 -0.33
186.0553 C11H8NO2+ 1 186.055 2.02
186.1025 C11H12N3+ 3 186.1026 -0.18
187.0865 C11H11N2O+ 2 187.0866 -0.53
188.0705 C11H10NO2+ 1 188.0706 -0.8
188.0942 C11H12N2O+ 2 188.0944 -1.32
189.1025 C11H13N2O+ 1 189.1022 1.61
197.071 C12H9N2O+ 2 197.0709 0.49
198.0662 C11H8N3O+ 3 198.0662 0.22
198.0789 C12H10N2O+ 2 198.0788 0.44
198.1024 C12H12N3+ 3 198.1026 -0.9
199.074 C11H9N3O+ 3 199.074 -0.14
199.0864 C12H11N2O+ 2 199.0866 -0.84
200.0818 C11H10N3O+ 3 200.0818 -0.11
200.0935 C12H12N2O+ 2 200.0944 -4.78
201.1022 C12H13N2O+ 2 201.1022 -0.02
202.0974 C11H12N3O+ 3 202.0975 -0.29
212.082 C12H10N3O+ 3 212.0818 0.9
213.0894 C12H11N3O+ 3 213.0897 -1.37
214.0974 C12H12N3O+ 3 214.0975 -0.55
230.0917 C12H12N3O2+ 2 230.0924 -3.03
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
51.0229 5706.1 5
52.0182 15613.1 14
53.0022 11703 10
53.0386 102168.9 92
54.0338 244221 219
55.0178 43254 38
55.0416 86445.1 77
55.0544 4444.4 4
56.0495 87880 79
57.0447 40740.9 36
57.0698 53652.3 48
58.0287 30037.7 27
63.0229 15385.3 13
64.0307 15288.1 13
65.0385 134792 121
66.0338 146795.5 132
66.0463 55369.1 49
67.0178 36084.8 32
67.029 11996.3 10
67.0416 76446.6 68
67.0543 8455.8 7
68.013 58477 52
68.0369 27977.6 25
68.0494 198978.7 179
69.0447 198910.7 179
69.0572 11599.5 10
70.0287 37529.6 33
71.0603 358230.9 322
74.0964 4482.9 4
77.0383 46750.9 42
78.0339 4101.4 3
78.0463 28464.4 25
79.0291 54853.8 49
79.0415 17021.4 15
79.0542 159984 144
80.013 58218.9 52
80.0368 12419.2 11
80.0494 46558.7 41
81.0447 954073.8 859
82.0287 566305.5 510
82.0525 46557.5 41
83.0604 131298.8 118
84.0444 92890.8 83
89.0386 34413.4 30
90.0464 53924.1 48
91.0416 169997.9 153
91.0542 206112.2 185
92.0494 152361.2 137
92.0621 7724.6 6
93.0448 80662.3 72
93.0573 237514.1 213
94.0287 60086.7 54
94.0413 116887.6 105
94.0525 17700.2 15
94.0651 18083.8 16
95.0492 338475.6 304
95.0603 690849.8 622
96.0444 18508.2 16
96.0681 180080.5 162
97.0396 115848.4 104
99.0552 42434.5 38
102.0463 17332.8 15
103.0416 42444.2 38
103.0542 45685.7 41
104.0494 247347.8 222
105.0336 31674 28
105.0447 142302.9 128
105.0572 14154.9 12
105.0698 10897.5 9
106.0651 215795.1 194
107.024 101802.4 91
107.0491 1109074.2 999
108.0445 18907.9 17
108.0556 45538.2 41
109.0396 108369.3 97
109.0521 12479.7 11
109.0645 5507.6 4
110.0236 18865.9 16
110.0474 34688.5 31
110.0713 126728.3 114
111.044 29891.2 26
111.0552 241500 217
112.0631 13696.6 12
113.071 34242.1 30
115.0542 176055.2 158
116.0494 124315.9 111
116.062 19602.6 17
117.0572 354816.3 319
117.0697 37096 33
118.0412 17427.9 15
118.065 164943.8 148
119.0494 5273.4 4
119.0604 20071.2 18
120.0444 17542.4 15
120.0556 69815.7 62
120.0809 9633.6 8
121.0397 11025 9
121.0634 125329.1 112
121.076 47935.1 43
122.0712 204401.8 184
123.0552 283295.3 255
124.0506 13369.2 12
125.0706 6547.5 5
127.05 38005.5 34
127.0545 7173.3 6
128.0494 76885.1 69
128.062 11666.7 10
129.0447 9562.9 8
129.0573 79229 71
129.0698 56583.5 50
130.0651 526978.6 474
131.0492 21863.5 19
131.0603 87614.4 78
131.0729 45174 40
132.0444 64413.4 58
132.0566 9060.4 8
132.0681 91231.8 82
132.0807 24044.5 21
133.0521 12080.8 10
133.0761 35253.8 31
134.0601 14724.3 13
135.044 321563.7 289
136.0505 38858.4 35
137.0584 9880.3 8
138.0662 827732.1 745
139.0502 9915.1 8
140.0495 40274.1 36
141.0573 37507.4 33
142.0525 36281.6 32
142.0651 153691.4 138
143.0367 24637 22
143.0604 315633.2 284
143.0729 109374.4 98
144.0444 582518.4 524
144.0807 116549.2 104
145.0659 37402.8 33
145.0759 274393.3 247
146.0599 154429.8 139
146.0837 15088.1 13
147.0916 6781.5 6
148.0756 3809 3
149.071 4383.3 3
154.0661 27249.2 24
155.0496 38505.5 34
155.0602 151832.2 136
156.0443 11787.4 10
156.068 28032.8 25
156.0806 5302.2 4
157.0606 68370.8 61
157.076 240631.9 216
158.0474 8682.7 7
158.06 41103.7 37
158.0839 67014.3 60
159.0678 92434.8 83
159.0916 56797.4 51
160.0393 6675.8 6
160.0756 46354.7 41
161.047 13058.9 11
161.071 7435.3 6
162.0548 9041.8 8
163.0861 5314.3 4
168.068 10013 9
169.076 141287.7 127
170.0599 136573.2 123
170.0709 12140 10
170.0835 8771.7 7
171.0552 28958.3 26
171.0678 13343.9 12
171.0787 11460.6 10
171.0914 28415.5 25
172.0758 16948.8 15
172.0866 18101.2 16
173.0709 135925.2 122
173.1075 9173.6 8
174.0548 8078.5 7
174.0787 4512.6 4
174.1024 10889.5 9
175.0633 3736.6 3
175.0866 10173.3 9
177.042 3693.9 3
183.0553 24243 21
184.0632 10297.9 9
184.0756 4382.6 3
184.087 4052.8 3
185.0709 105568.6 95
186.0553 6012 5
186.1025 78688.5 70
187.0865 64326.6 57
188.0705 4385.4 3
188.0942 6323 5
189.1025 4278.4 3
197.071 39736.4 35
198.0662 6077 5
198.0789 11147.6 10
198.1024 9128.6 8
199.074 64322.4 57
199.0864 48329.5 43
200.0818 51460.4 46
200.0935 5192.9 4
201.1022 12816.6 11
202.0974 18260.8 16
212.082 6936.6 6
213.0894 7062.2 6
214.0974 335190.6 301
230.0917 4853.4 4
//
