ACCESSION: MSBNK-LCSB-LU025406
RECORD_TITLE: Fenpyroximate (Z,E); 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 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 10501
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10500
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 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$CHROMATOGRAPHY: RETENTION_TIME 20.132 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 21651517
MS$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$SPLASH: splash10-053s-8900000000-4cbd80fcd4c98271e772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.11
52.0182 C3H2N+ 1 52.0182 0.3
53.0022 C3HO+ 1 53.0022 0.04
53.0386 C4H5+ 1 53.0386 0.46
54.0338 C3H4N+ 1 54.0338 0.23
55.0178 C3H3O+ 1 55.0178 -0.22
55.0417 C3H5N+ 1 55.0417 0.51
55.0542 C4H7+ 1 55.0542 -0.86
56.0495 C3H6N+ 1 56.0495 0.17
57.0447 C2H5N2+ 1 57.0447 -0.5
57.0699 C4H9+ 1 57.0699 -0.26
58.0287 C2H4NO+ 1 58.0287 -0.37
59.0606 C2H7N2+ 1 59.0604 3.89
63.0229 C5H3+ 1 63.0229 -0.83
64.0307 C5H4+ 1 64.0308 -0.59
65.0385 C5H5+ 1 65.0386 -0.54
66.0338 C4H4N+ 1 66.0338 -0.44
66.0464 C5H6+ 1 66.0464 -0.48
67.0178 C4H3O+ 1 67.0178 -0.52
67.029 C3H3N2+ 1 67.0291 -0.68
67.0416 C4H5N+ 1 67.0417 -0.49
67.0543 C5H7+ 1 67.0542 0.95
68.0131 C3H2NO+ 1 68.0131 -0.08
68.0369 C3H4N2+ 1 68.0369 -0.39
68.0494 C4H6N+ 1 68.0495 -0.76
69.0447 C3H5N2+ 1 69.0447 -0.76
70.0287 C3H4NO+ 1 70.0287 -0.49
71.0603 C3H7N2+ 1 71.0604 -0.59
74.0963 C4H12N+ 1 74.0964 -2.03
77.0385 C6H5+ 1 77.0386 -1.18
78.0338 C5H4N+ 1 78.0338 0.3
78.0464 C6H6+ 1 78.0464 -0.22
79.0291 C4H3N2+ 1 79.0291 -0.3
79.0417 C5H5N+ 1 79.0417 0.63
79.0542 C6H7+ 1 79.0542 -0.37
80.0131 C4H2NO+ 1 80.0131 -0.44
80.037 C4H4N2+ 1 80.0369 0.73
80.0494 C5H6N+ 1 80.0495 -0.73
81.0447 C4H5N2+ 1 81.0447 -0.09
82.0287 C4H4NO+ 1 82.0287 -0.32
82.0526 C4H6N2+ 1 82.0525 0.08
83.0604 C4H7N2+ 1 83.0604 -0.24
84.0444 C4H6NO+ 1 84.0444 0.07
89.0385 C7H5+ 1 89.0386 -0.48
90.0464 C7H6+ 1 90.0464 -0.03
91.0417 C6H5N+ 1 91.0417 0.03
91.0542 C7H7+ 1 91.0542 -0.09
92.0495 C6H6N+ 1 92.0495 -0.04
93.0448 C5H5N2+ 1 93.0447 0.35
93.0573 C6H7N+ 1 93.0573 0.23
94.0288 C5H4NO+ 1 94.0287 0.26
94.0413 C6H6O+ 2 94.0413 -0.09
94.0525 C5H6N2+ 1 94.0525 -0.12
94.0651 C6H8N+ 1 94.0651 0.09
95.0492 C6H7O+ 2 95.0491 0.34
95.0603 C5H7N2+ 1 95.0604 -0.65
96.0444 C5H6NO+ 1 96.0444 -0.16
96.0681 C5H8N2+ 1 96.0682 -1.09
97.0396 C4H5N2O+ 1 97.0396 -0.18
99.0553 C4H7N2O+ 1 99.0553 -0.26
102.0464 C8H6+ 1 102.0464 0.14
103.0416 C7H5N+ 1 103.0417 -0.01
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 -0.05
105.0337 C7H5O+ 1 105.0335 2.23
105.0447 C6H5N2+ 1 105.0447 0.16
106.0651 C7H8N+ 1 106.0651 -0.04
107.024 C5H3N2O+ 1 107.024 0.39
107.0491 C7H7O+ 2 107.0491 -0.3
108.0444 C6H6NO+ 1 108.0444 0.05
108.0555 C5H6N3+ 2 108.0556 -0.68
109.0396 C5H5N2O+ 1 109.0396 -0.38
109.0525 C6H7NO+ 1 109.0522 2.25
109.0648 C7H9O+ 2 109.0648 -0.36
110.0236 C5H4NO2+ 1 110.0237 -0.36
110.0474 C5H6N2O+ 1 110.0475 -0.55
110.0713 C5H8N3+ 2 110.0713 0.02
111.044 C6H7O2+ 2 111.0441 -0.34
111.0553 C5H7N2O+ 1 111.0553 -0.23
112.0632 C5H8N2O+ 1 112.0631 1.17
113.0709 C5H9N2O+ 1 113.0709 -0.02
115.0542 C9H7+ 1 115.0542 0.04
116.0494 C8H6N+ 1 116.0495 -0.3
116.0619 C9H8+ 1 116.0621 -0.91
117.0573 C8H7N+ 1 117.0573 -0.19
117.0699 C9H9+ 1 117.0699 -0.15
118.0414 C8H6O+ 2 118.0413 0.93
118.0651 C8H8N+ 1 118.0651 -0.48
119.0492 C8H7O+ 2 119.0491 0.38
119.0604 C7H7N2+ 1 119.0604 0.03
120.0445 C7H6NO+ 1 120.0444 1
120.0556 C6H6N3+ 2 120.0556 -0.04
120.0809 C8H10N+ 1 120.0808 0.87
121.0398 C6H5N2O+ 1 121.0396 1.05
121.0635 C6H7N3+ 2 121.0634 0.31
121.076 C7H9N2+ 1 121.076 -0.28
122.0713 C6H8N3+ 2 122.0713 -0.1
123.0553 C6H7N2O+ 1 123.0553 -0.2
124.0508 C5H6N3O+ 2 124.0505 2.19
125.0597 C7H9O2+ 2 125.0597 -0.11
127.0497 C5H7N2O2+ 1 127.0502 -4.22
127.0548 C10H7+ 1 127.0542 4.41
128.0494 C9H6N+ 1 128.0495 -0.28
128.0615 C10H8+ 1 128.0621 -4.59
129.0449 C8H5N2+ 1 129.0447 1.19
129.0573 C9H7N+ 1 129.0573 -0.37
129.0698 C10H9+ 1 129.0699 -0.51
130.0651 C9H8N+ 1 130.0651 0.12
131.0492 C9H7O+ 2 131.0491 0.19
131.0603 C8H7N2+ 1 131.0604 -0.65
131.0727 C9H9N+ 1 131.073 -1.84
132.0443 C8H6NO+ 1 132.0444 -0.58
132.0571 C9H8O+ 2 132.057 0.9
132.0681 C8H8N2+ 1 132.0682 -0.39
132.0807 C9H10N+ 1 132.0808 -0.64
133.0524 C8H7NO+ 1 133.0522 1.28
133.076 C8H9N2+ 1 133.076 -0.25
134.0601 C8H8NO+ 1 134.06 0.16
135.044 C8H7O2+ 2 135.0441 -0.46
136.0505 C6H6N3O+ 2 136.0505 -0.54
137.0586 C6H7N3O+ 2 137.0584 1.71
138.0662 C6H8N3O+ 2 138.0662 -0.05
140.0495 C10H6N+ 1 140.0495 -0.02
141.0573 C10H7N+ 1 141.0573 0.11
142.0526 C9H6N2+ 1 142.0525 0.57
142.0651 C10H8N+ 1 142.0651 -0.09
143.0365 C9H5NO+ 1 143.0366 -0.65
143.0604 C9H7N2+ 1 143.0604 0.16
143.0729 C10H9N+ 1 143.073 -0.5
144.0444 C9H6NO+ 1 144.0444 0.01
144.0807 C10H10N+ 1 144.0808 -0.79
145.0655 C10H9O+ 2 145.0648 4.95
145.0759 C9H9N2+ 1 145.076 -0.54
146.06 C9H8NO+ 1 146.06 -0.27
147.0917 C9H11N2+ 1 147.0917 0.02
148.0757 C9H10NO+ 1 148.0757 -0.23
154.0658 C11H8N+ 1 154.0651 4.08
155.0499 C11H7O+ 2 155.0491 4.99
155.0603 C10H7N2+ 1 155.0604 -0.34
156.0444 C10H6NO+ 1 156.0444 0.21
156.0682 C10H8N2+ 1 156.0682 0.17
156.0807 C11H10N+ 1 156.0808 -0.63
157.0611 C6H9N2O3+ 1 157.0608 1.92
157.076 C10H9N2+ 1 157.076 -0.01
158.0475 C9H6N2O+ 1 158.0475 0.45
158.06 C10H8NO+ 1 158.06 -0.05
158.0841 C10H10N2+ 1 158.0838 1.36
159.0676 C10H9NO+ 1 159.0679 -1.56
159.0917 C10H11N2+ 1 159.0917 0.22
160.0391 C9H6NO2+ 1 160.0393 -1.58
160.0757 C10H10NO+ 1 160.0757 0.09
161.047 C9H7NO2+ 1 161.0471 -0.51
161.0706 C9H9N2O+ 2 161.0709 -2.34
162.0549 C9H8NO2+ 1 162.055 -0.58
168.0683 C11H8N2+ 1 168.0682 0.54
169.076 C11H9N2+ 1 169.076 -0.08
170.0601 C11H8NO+ 1 170.06 0.42
170.0712 C10H8N3+ 2 170.0713 -0.49
171.0554 C10H7N2O+ 1 171.0553 0.46
171.0792 C10H9N3+ 2 171.0791 0.33
171.0917 C11H11N2+ 1 171.0917 -0.13
172.0635 C10H8N2O+ 1 172.0631 2.15
172.0754 C11H10NO+ 2 172.0757 -1.5
172.0869 C10H10N3+ 2 172.0869 -0.01
173.0709 C10H9N2O+ 1 173.0709 -0.04
174.055 C10H8NO2+ 1 174.055 0.44
174.1029 C10H12N3+ 2 174.1026 2.04
177.0421 C9H7NO3+ 2 177.042 0.54
183.0556 C11H7N2O+ 1 183.0553 1.87
184.0631 C11H8N2O+ 2 184.0631 0.14
184.0764 C12H10NO+ 1 184.0757 3.69
184.0862 C11H10N3+ 3 184.0869 -3.87
185.071 C11H9N2O+ 2 185.0709 0.16
186.102 C11H12N3+ 3 186.1026 -3.21
187.0865 C11H11N2O+ 2 187.0866 -0.53
197.0708 C12H9N2O+ 2 197.0709 -0.83
198.066 C11H8N3O+ 3 198.0662 -0.86
198.0778 C12H10N2O+ 2 198.0788 -5.11
199.0741 C11H9N3O+ 3 199.074 0.47
199.0867 C12H11N2O+ 2 199.0866 0.31
200.082 C11H10N3O+ 3 200.0818 0.57
212.0819 C12H10N3O+ 3 212.0818 0.33
214.0974 C12H12N3O+ 3 214.0975 -0.34
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
51.0229 6133.5 5
52.0182 27374.6 26
53.0022 32269.9 30
53.0386 257219.5 245
54.0338 314271.1 299
55.0178 67155 64
55.0417 71637.1 68
55.0542 6374.9 6
56.0495 107291 102
57.0447 52857.4 50
57.0699 35031.4 33
58.0287 42306.5 40
59.0606 3643.6 3
63.0229 35960.6 34
64.0307 25265.5 24
65.0385 230369.3 219
66.0338 270063.1 257
66.0464 89721.4 85
67.0178 66837.1 63
67.029 19370.7 18
67.0416 172029.2 164
67.0543 13642.3 13
68.0131 102445.1 97
68.0369 17304.1 16
68.0494 292838.5 279
69.0447 201612.2 192
70.0287 48132.4 45
71.0603 328617.2 313
74.0963 4691.8 4
77.0385 117738 112
78.0338 12141.7 11
78.0464 48682.7 46
79.0291 72730.9 69
79.0417 19036 18
79.0542 231272.8 220
80.0131 52916.5 50
80.037 14456.2 13
80.0494 77889.7 74
81.0447 1005715.9 959
82.0287 511060.2 487
82.0526 37998.8 36
83.0604 110219.4 105
84.0444 100301.3 95
89.0385 85226.5 81
90.0464 82915.3 79
91.0417 139789.9 133
91.0542 297818.5 284
92.0495 175006 167
93.0448 135534.7 129
93.0573 192287.1 183
94.0288 53854.7 51
94.0413 133636.8 127
94.0525 26563.1 25
94.0651 15312.3 14
95.0492 753241.4 718
95.0603 624580.6 596
96.0444 23678.6 22
96.0681 60352 57
97.0396 94252.6 89
99.0553 18369.8 17
102.0464 57591 54
103.0416 76298.4 72
103.0542 109714.6 104
104.0495 247347.2 236
105.0337 29737.1 28
105.0447 299610.5 285
106.0651 206211.9 196
107.024 66973.2 63
107.0491 1046860.4 999
108.0444 17586.7 16
108.0555 30840.5 29
109.0396 65100 62
109.0525 5314.9 5
109.0648 9239.7 8
110.0236 9015.6 8
110.0474 14514.2 13
110.0713 42730.4 40
111.044 22633.2 21
111.0553 163963.9 156
112.0632 7378.9 7
113.0709 23235.4 22
115.0542 332491.1 317
116.0494 212258.9 202
116.0619 21227 20
117.0573 276774.9 264
117.0699 35474.5 33
118.0414 16359.8 15
118.0651 166926.7 159
119.0492 9861.2 9
119.0604 19515.1 18
120.0445 23251.9 22
120.0556 113719.2 108
120.0809 7009.1 6
121.0398 10061.2 9
121.0635 78736.3 75
121.076 18026 17
122.0713 72522.3 69
123.0553 190539.4 181
124.0508 5618.8 5
125.0597 4950.3 4
127.0497 21362.5 20
127.0548 19128.6 18
128.0494 163814.4 156
128.0615 16439.7 15
129.0449 12786.6 12
129.0573 55832.1 53
129.0698 95763.3 91
130.0651 516484.9 492
131.0492 37650.8 35
131.0603 101253 96
131.0727 24053 22
132.0443 48574 46
132.0571 11042 10
132.0681 50035.6 47
132.0807 23317.7 22
133.0524 12904.5 12
133.076 23151.3 22
134.0601 26623.6 25
135.044 105889.7 101
136.0505 30113.8 28
137.0586 3099.2 2
138.0662 383185.8 365
140.0495 64487.8 61
141.0573 22256.4 21
142.0526 41154.5 39
142.0651 163223.4 155
143.0365 18604.9 17
143.0604 332539.1 317
143.0729 118580.1 113
144.0444 380857 363
144.0807 70946.2 67
145.0655 39559.3 37
145.0759 182045.9 173
146.06 199645.1 190
147.0917 5079.2 4
148.0757 5329.6 5
154.0658 32614.1 31
155.0499 16334.4 15
155.0603 153545.6 146
156.0444 19375.9 18
156.0682 30472.1 29
156.0807 5550.7 5
157.0611 16912.5 16
157.076 137170.3 130
158.0475 12695.7 12
158.06 39262 37
158.0841 21663.7 20
159.0676 39691.2 37
159.0917 34813.1 33
160.0391 5350.6 5
160.0757 37227.8 35
161.047 8882.7 8
161.0706 4684.6 4
162.0549 12583 12
168.0683 14668.7 13
169.076 91752.9 87
170.0601 112138.7 107
170.0712 15785.8 15
171.0554 23472.5 22
171.0792 15671 14
171.0917 4591.1 4
172.0635 4483 4
172.0754 14444.5 13
172.0869 6282.8 5
173.0709 59425 56
174.055 5350.8 5
174.1029 3939.4 3
177.0421 4118.5 3
183.0556 12612.4 12
184.0631 5960 5
184.0764 6877.6 6
184.0862 4242.9 4
185.071 90470.1 86
186.102 15818.1 15
187.0865 23768.9 22
197.0708 14620 13
198.066 13472 12
198.0778 3548.4 3
199.0741 44797.6 42
199.0867 15927.1 15
200.082 11560.5 11
212.0819 2966.9 2
214.0974 79861.6 76
//
