ACCESSION: MSBNK-LCSB-LU025404
RECORD_TITLE: Fenpyroximate (Z,E); 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 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 10568
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10566
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 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$CHROMATOGRAPHY: RETENTION_TIME 20.132 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 27454272
MS$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$SPLASH: splash10-0019-3910000000-a812b576752a4e551ea8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.48
53.0386 C4H5+ 1 53.0386 -0.47
54.0338 C3H4N+ 1 54.0338 0.08
55.0178 C3H3O+ 1 55.0178 -0.57
55.0416 C3H5N+ 1 55.0417 -0.25
55.0542 C4H7+ 1 55.0542 -0.1
56.0495 C3H6N+ 1 56.0495 -0.3
57.0447 C2H5N2+ 1 57.0447 -0.7
57.0699 C4H9+ 1 57.0699 -0.26
58.0287 C2H4NO+ 1 58.0287 -0.57
63.023 C5H3+ 1 63.0229 1.96
64.0308 C5H4+ 1 64.0308 0.96
65.0385 C5H5+ 1 65.0386 -1.01
66.0338 C4H4N+ 1 66.0338 -0.9
66.0464 C5H6+ 1 66.0464 -0.36
67.0177 C4H3O+ 1 67.0178 -1.66
67.029 C3H3N2+ 1 67.0291 -0.91
67.0416 C4H5N+ 1 67.0417 -0.04
68.0131 C3H2NO+ 1 68.0131 -0.53
68.0369 C3H4N2+ 1 68.0369 -0.72
68.0494 C4H6N+ 1 68.0495 -0.87
69.0447 C3H5N2+ 1 69.0447 -0.76
69.0573 C4H7N+ 1 69.0573 -0.02
70.0287 C3H4NO+ 1 70.0287 -1.14
71.0603 C3H7N2+ 1 71.0604 -1.23
77.0386 C6H5+ 1 77.0386 0.11
78.0464 C6H6+ 1 78.0464 -0.12
79.0291 C4H3N2+ 1 79.0291 0.18
79.0417 C5H5N+ 1 79.0417 0.05
79.0542 C6H7+ 1 79.0542 -0.47
80.013 C4H2NO+ 1 80.0131 -0.82
80.0368 C4H4N2+ 1 80.0369 -0.79
80.0494 C5H6N+ 1 80.0495 -1.21
81.0447 C4H5N2+ 1 81.0447 -0.37
82.0287 C4H4NO+ 1 82.0287 -0.41
82.0525 C4H6N2+ 1 82.0525 -0.94
83.0603 C4H7N2+ 1 83.0604 -1.25
84.0444 C4H6NO+ 1 84.0444 -0.02
89.0387 C7H5+ 1 89.0386 1.15
90.0464 C7H6+ 1 90.0464 0.06
91.0416 C6H5N+ 1 91.0417 -0.31
91.0542 C7H7+ 1 91.0542 -0.25
92.0495 C6H6N+ 1 92.0495 -0.04
92.0621 C7H8+ 1 92.0621 0.93
93.0447 C5H5N2+ 1 93.0447 -0.55
93.0573 C6H7N+ 1 93.0573 -0.18
94.0288 C5H4NO+ 1 94.0287 0.59
94.0413 C6H6O+ 2 94.0413 -0.09
94.0523 C5H6N2+ 1 94.0525 -2.4
94.0653 C6H8N+ 1 94.0651 1.55
95.0492 C6H7O+ 2 95.0491 0.34
95.0604 C5H7N2+ 1 95.0604 -0.25
96.0681 C5H8N2+ 1 96.0682 -0.54
97.0396 C4H5N2O+ 1 97.0396 -0.18
99.0552 C4H7N2O+ 1 99.0553 -0.49
103.0417 C7H5N+ 1 103.0417 0.5
103.0541 C8H7+ 1 103.0542 -1.45
104.0494 C7H6N+ 1 104.0495 -0.27
105.0335 C7H5O+ 2 105.0335 -0.03
105.0449 C6H5N2+ 1 105.0447 1.4
105.0573 C7H7N+ 1 105.0573 -0.15
105.07 C8H9+ 1 105.0699 1.35
106.0651 C7H8N+ 1 106.0651 -0.11
107.024 C5H3N2O+ 1 107.024 -0.04
107.0491 C7H7O+ 2 107.0491 -0.3
108.0444 C6H6NO+ 1 108.0444 -0.31
108.0555 C5H6N3+ 2 108.0556 -1.18
109.0396 C5H5N2O+ 1 109.0396 0.04
109.0519 C6H7NO+ 1 109.0522 -2.92
110.0236 C5H4NO2+ 1 110.0237 -0.22
110.0475 C5H6N2O+ 1 110.0475 0.28
110.0713 C5H8N3+ 2 110.0713 0.09
111.044 C6H7O2+ 2 111.0441 -0.21
111.0553 C5H7N2O+ 1 111.0553 -0.16
112.0631 C5H8N2O+ 1 112.0631 -0.33
113.071 C5H9N2O+ 1 113.0709 0.38
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.76
116.0622 C9H8+ 1 116.0621 1.06
117.0573 C8H7N+ 1 117.0573 -0.32
118.0413 C8H6O+ 2 118.0413 -0.43
118.0651 C8H8N+ 1 118.0651 -0.35
119.0604 C7H7N2+ 1 119.0604 0.48
119.073 C8H9N+ 1 119.073 0.39
120.0445 C7H6NO+ 1 120.0444 0.69
120.0557 C6H6N3+ 2 120.0556 0.41
120.0812 C8H10N+ 1 120.0808 3.54
121.0396 C6H5N2O+ 1 121.0396 -0.27
121.0634 C6H7N3+ 2 121.0634 -0.51
121.076 C7H9N2+ 1 121.076 -0.34
122.0712 C6H8N3+ 2 122.0713 -0.28
123.0552 C6H7N2O+ 1 123.0553 -0.51
124.0505 C5H6N3O+ 2 124.0505 -0.33
125.0707 C6H9N2O+ 1 125.0709 -1.66
127.0501 C5H7N2O2+ 1 127.0502 -1.15
128.0494 C9H6N+ 1 128.0495 -0.64
128.0622 C10H8+ 1 128.0621 0.77
129.0572 C9H7N+ 1 129.0573 -0.96
129.0697 C10H9+ 1 129.0699 -1.22
130.0651 C9H8N+ 1 130.0651 0.12
131.0492 C9H7O+ 2 131.0491 0.19
131.0605 C8H7N2+ 1 131.0604 0.75
131.0729 C9H9N+ 1 131.073 -0.67
132.0443 C8H6NO+ 1 132.0444 -0.35
132.0681 C8H8N2+ 1 132.0682 -0.51
132.0807 C9H10N+ 1 132.0808 -0.3
133.0283 C8H5O2+ 2 133.0284 -0.74
133.0523 C8H7NO+ 1 133.0522 0.37
133.0759 C8H9N2+ 1 133.076 -1.05
134.06 C8H8NO+ 1 134.06 -0.07
135.044 C8H7O2+ 2 135.0441 -0.34
136.0506 C6H6N3O+ 2 136.0505 0.13
137.0583 C6H7N3O+ 2 137.0584 -0.52
138.0662 C6H8N3O+ 2 138.0662 -0.16
139.0501 C6H7N2O2+ 1 139.0502 -0.54
139.0743 C6H9N3O+ 2 139.074 1.73
140.0494 C10H6N+ 1 140.0495 -0.45
141.0573 C10H7N+ 1 141.0573 0.11
141.0652 C6H9N2O2+ 1 141.0659 -4.39
142.0524 C9H6N2+ 1 142.0525 -0.93
142.0651 C10H8N+ 1 142.0651 -0.09
143.0365 C9H5NO+ 1 143.0366 -0.65
143.0604 C9H7N2+ 1 143.0604 0.06
143.073 C10H9N+ 1 143.073 0.14
144.0444 C9H6NO+ 1 144.0444 -0.1
144.0807 C10H10N+ 1 144.0808 -0.69
145.0522 C9H7NO+ 1 145.0522 -0.19
145.0659 C10H9O+ 1 145.0648 7.89
145.076 C9H9N2+ 1 145.076 -0.33
146.06 C9H8NO+ 1 146.06 -0.48
146.0838 C9H10N2+ 1 146.0838 -0.1
147.0915 C9H11N2+ 1 147.0917 -1.02
148.0761 C9H10NO+ 1 148.0757 2.45
154.065 C11H8N+ 1 154.0651 -1.07
155.0494 C11H7O+ 2 155.0491 1.55
155.0602 C10H7N2+ 1 155.0604 -0.93
156.0447 C10H6NO+ 1 156.0444 1.77
156.0681 C10H8N2+ 1 156.0682 -0.32
156.0808 C11H10N+ 1 156.0808 -0.04
157.0527 C10H7NO+ 1 157.0522 3.14
157.0607 C6H9N2O3+ 1 157.0608 -0.12
157.076 C10H9N2+ 1 157.076 -0.39
158.0604 C10H8NO+ 1 158.06 2.37
158.0838 C10H10N2+ 1 158.0838 -0.08
159.0678 C10H9NO+ 1 159.0679 -0.12
159.0916 C10H11N2+ 1 159.0917 -0.45
160.0393 C9H6NO2+ 1 160.0393 -0.15
160.0759 C10H10NO+ 1 160.0757 1.13
160.0869 C9H10N3+ 2 160.0869 -0.31
161.0472 C9H7NO2+ 1 161.0471 0.73
161.0712 C9H9N2O+ 1 161.0709 1.45
161.1077 C10H13N2+ 1 161.1073 2.34
162.0549 C9H8NO2+ 1 162.055 -0.39
163.0866 C9H11N2O+ 1 163.0866 0.34
169.076 C11H9N2+ 1 169.076 -0.17
170.06 C11H8NO+ 1 170.06 -0.47
170.0697 C10H8N3+ 2 170.0713 -9.01
170.0713 C10H8N3+ 2 170.0713 0.05
170.0838 C11H10N2+ 1 170.0838 -0.33
171.0553 C10H7N2O+ 1 171.0553 -0.08
171.0682 C11H9NO+ 1 171.0679 1.87
171.0782 C10H9N3+ 3 171.0791 -5.46
171.0915 C11H11N2+ 2 171.0917 -0.75
172.0632 C10H8N2O+ 1 172.0631 0.29
172.0755 C11H10NO+ 2 172.0757 -0.97
172.0867 C10H10N3+ 3 172.0869 -1.16
173.0709 C10H9N2O+ 1 173.0709 -0.13
173.1074 C11H13N2+ 1 173.1073 0.7
174.055 C10H8NO2+ 1 174.055 0.53
174.0785 C10H10N2O+ 2 174.0788 -1.25
174.1024 C10H12N3+ 3 174.1026 -1.02
175.0625 C10H9NO2+ 1 175.0628 -1.46
175.0866 C10H11N2O+ 1 175.0866 -0.18
177.0422 C9H7NO3+ 2 177.042 1.14
183.0552 C11H7N2O+ 2 183.0553 -0.29
184.0636 C11H8N2O+ 1 184.0631 2.46
184.0758 C12H10NO+ 1 184.0757 0.46
184.0864 C11H10N3+ 3 184.0869 -3.04
185.0709 C11H9N2O+ 2 185.0709 -0.42
186.0543 C11H8NO2+ 1 186.055 -3.4
186.1026 C11H12N3+ 3 186.1026 -0.1
187.0865 C11H11N2O+ 2 187.0866 -0.45
187.1104 C11H13N3+ 3 187.1104 0.25
188.071 C11H10NO2+ 1 188.0706 2.04
188.0817 C10H10N3O+ 3 188.0818 -0.98
188.0943 C11H12N2O+ 2 188.0944 -0.83
189.1023 C11H13N2O+ 2 189.1022 0.08
191.0809 C10H11N2O2+ 1 191.0815 -2.94
196.0868 C12H10N3+ 3 196.0869 -0.65
197.071 C12H9N2O+ 2 197.0709 0.1
198.0663 C11H8N3O+ 3 198.0662 0.61
198.0787 C12H10N2O+ 2 198.0788 -0.18
198.1022 C12H12N3+ 3 198.1026 -1.83
199.0742 C11H9N3O+ 3 199.074 0.7
199.0866 C12H11N2O+ 2 199.0866 0
200.0818 C11H10N3O+ 3 200.0818 -0.42
201.102 C12H13N2O+ 2 201.1022 -1.16
202.0974 C11H12N3O+ 3 202.0975 -0.51
203.0817 C11H11N2O2+ 1 203.0815 1.12
212.0815 C12H10N3O+ 3 212.0818 -1.76
213.0896 C12H11N3O+ 3 213.0897 -0.15
214.0974 C12H12N3O+ 3 214.0975 -0.48
215.1051 C12H13N3O+ 3 215.1053 -0.81
216.0763 C11H10N3O2+ 2 216.0768 -2.08
230.0923 C12H12N3O2+ 2 230.0924 -0.58
231.1004 C12H13N3O2+ 2 231.1002 0.57
242.1047 C14H14N2O2+ 1 242.105 -1.12
256.1084 C14H14N3O2+ 3 256.1081 1.21
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
52.0183 7035.3 3
53.0386 34012.8 18
54.0338 123577.6 68
55.0178 12520.9 6
55.0416 64169.8 35
55.0542 4943.5 2
56.0495 61244.8 33
57.0447 21471.1 11
57.0699 89127.3 49
58.0287 29009.5 16
63.023 4581.4 2
64.0308 6674.5 3
65.0385 70225.4 38
66.0338 58452.4 32
66.0464 17413.9 9
67.0177 23656.6 13
67.029 9391.2 5
67.0416 25263.3 13
68.0131 25570.6 14
68.0369 43443.9 23
68.0494 87315.7 48
69.0447 170532.3 94
69.0573 18256.6 10
70.0287 20122.7 11
71.0603 258500.7 142
77.0386 20148.9 11
78.0464 13677.4 7
79.0291 25709.1 14
79.0417 11051.7 6
79.0542 65972 36
80.013 21469.4 11
80.0368 5210.7 2
80.0494 28461.3 15
81.0447 665553.9 367
82.0287 557728 307
82.0525 62169.4 34
83.0603 111835.8 61
84.0444 59799.2 32
89.0387 12921.9 7
90.0464 16114.1 8
91.0416 147940.4 81
91.0542 132198.4 72
92.0495 87454.9 48
92.0621 6191.3 3
93.0447 39998.7 22
93.0573 205129.2 113
94.0288 42196.4 23
94.0413 93764.6 51
94.0523 7167 3
94.0653 12173.1 6
95.0492 104135.9 57
95.0604 483162.8 266
96.0681 456878.7 252
97.0396 121074.3 66
99.0552 60682.1 33
103.0417 15538.4 8
103.0541 26248.9 14
104.0494 222784.8 122
105.0335 20766 11
105.0449 33177.4 18
105.0573 23395.9 12
105.07 6299 3
106.0651 214369.8 118
107.024 83165.5 45
107.0491 659471.6 363
108.0444 17141.8 9
108.0555 43399.6 23
109.0396 127226.2 70
109.0519 19971.3 11
110.0236 19622.7 10
110.0475 45332.4 25
110.0713 183862.4 101
111.044 22613.4 12
111.0553 233030.8 128
112.0631 24679.4 13
113.071 62778.8 34
115.0542 58341.2 32
116.0494 47853.8 26
116.0622 7944.1 4
117.0573 364405.4 201
118.0413 16308.5 8
118.0651 145576.3 80
119.0604 12499.9 6
119.073 11273.1 6
120.0445 19218.1 10
120.0557 29153.1 16
120.0812 8977.7 4
121.0396 12938.4 7
121.0634 99127.5 54
121.076 99736.8 55
122.0712 400029.5 220
123.0552 351814.2 194
124.0505 38644.1 21
125.0707 10447 5
127.0501 42141.6 23
128.0494 37101.7 20
128.0622 5862.9 3
129.0572 80267.5 44
129.0697 12966.9 7
130.0651 436933.3 241
131.0492 10434.1 5
131.0605 50542.2 27
131.0729 65474.6 36
132.0443 69154.2 38
132.0681 96666.7 53
132.0807 18141.2 10
133.0283 16757.9 9
133.0523 16040.2 8
133.0759 38409.9 21
134.06 19609.1 10
135.044 746493.9 411
136.0506 43805.2 24
137.0583 23734.7 13
138.0662 1810772.2 999
139.0501 23972.5 13
139.0743 6144.8 3
140.0494 17695.1 9
141.0573 45637.8 25
141.0652 6063.3 3
142.0524 34551.3 19
142.0651 128028.1 70
143.0365 26654 14
143.0604 183230.7 101
143.073 94136.8 51
144.0444 564799.1 311
144.0807 138374 76
145.0522 26376.7 14
145.0659 48600.8 26
145.076 357502.2 197
146.06 84210.5 46
146.0838 64883.4 35
147.0915 4467.5 2
148.0761 4749 2
154.065 17744.2 9
155.0494 83969.9 46
155.0602 143509.9 79
156.0447 6631.5 3
156.0681 36053.9 19
156.0808 9329.2 5
157.0527 17345.3 9
157.0607 168277.4 92
157.076 263334.8 145
158.0604 40067.5 22
158.0838 266703.8 147
159.0678 247631 136
159.0916 86166.2 47
160.0393 11412.3 6
160.0759 40844.6 22
160.0869 7410.7 4
161.0472 7749.4 4
161.0712 9852.6 5
161.1077 5572.8 3
162.0549 10139.3 5
163.0866 10393.9 5
169.076 139938.2 77
170.06 177326 97
170.0697 9134.7 5
170.0713 10538.4 5
170.0838 14452.6 7
171.0553 52157.3 28
171.0682 22695.4 12
171.0782 6842.1 3
171.0915 60481.4 33
172.0632 5425.1 2
172.0755 23819.6 13
172.0867 36998.8 20
173.0709 247302.7 136
173.1074 13958.6 7
174.055 8406 4
174.0785 18351 10
174.1024 37859.7 20
175.0625 9844.6 5
175.0866 17195.5 9
177.0422 13750 7
183.0552 41936.2 23
184.0636 10120.9 5
184.0758 6973.5 3
184.0864 5072.3 2
185.0709 119735 66
186.0543 11207.5 6
186.1026 222732.1 122
187.0865 104442.1 57
187.1104 17288.7 9
188.071 10632.2 5
188.0817 14675.3 8
188.0943 11324.3 6
189.1023 27228.1 15
191.0809 7590.3 4
196.0868 5899.2 3
197.071 49748.6 27
198.0663 12098.6 6
198.0787 42722.2 23
198.1022 15347.4 8
199.0742 66739 36
199.0866 94267.7 52
200.0818 136098.4 75
201.102 43689.9 24
202.0974 109736 60
203.0817 9506.9 5
212.0815 11821.8 6
213.0896 6885.7 3
214.0974 962163.1 530
215.1051 62366.3 34
216.0763 8848 4
230.0923 29708.5 16
231.1004 18541.7 10
242.1047 11290.7 6
256.1084 8825.9 4
//
