ACCESSION: MSBNK-LCSB-LU025403
RECORD_TITLE: Fenpyroximate (Z,E); 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 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 10573
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10568
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 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$CHROMATOGRAPHY: RETENTION_TIME 20.132 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17367596.17187
MS$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$SPLASH: splash10-000i-1920000000-5ed20c98b97edbb26bb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.13
55.0179 C3H3O+ 1 55.0178 0.61
55.0417 C3H5N+ 1 55.0417 0.79
56.0495 C3H6N+ 1 56.0495 0.38
57.0699 C4H9+ 1 57.0699 0.01
58.0287 C2H4NO+ 1 58.0287 -0.31
59.0605 C2H7N2+ 1 59.0604 1.89
65.0385 C5H5+ 1 65.0386 -1.12
66.0338 C4H4N+ 1 66.0338 0.14
66.0463 C5H6+ 1 66.0464 -0.94
67.0178 C4H3O+ 1 67.0178 -1.21
67.0289 C3H3N2+ 1 67.0291 -2.27
67.0417 C4H5N+ 1 67.0417 0.65
68.0131 C3H2NO+ 1 68.0131 -0.53
68.0369 C3H4N2+ 1 68.0369 -0.5
68.0495 C4H6N+ 1 68.0495 -0.31
69.0447 C3H5N2+ 1 69.0447 -0.76
69.0572 C4H7N+ 1 69.0573 -1.24
70.0287 C3H4NO+ 1 70.0287 -1.03
71.0603 C3H7N2+ 1 71.0604 -0.69
74.0963 C4H12N+ 1 74.0964 -1.41
77.0387 C6H5+ 1 77.0386 1.5
79.0289 C4H3N2+ 1 79.0291 -2.72
79.0416 C5H5N+ 1 79.0417 -0.05
79.0542 C6H7+ 1 79.0542 -0.86
80.0131 C4H2NO+ 1 80.0131 -0.25
80.0494 C5H6N+ 1 80.0495 -0.73
81.0447 C4H5N2+ 1 81.0447 0.01
82.0287 C4H4NO+ 1 82.0287 -0.22
82.0525 C4H6N2+ 1 82.0525 -0.38
83.0603 C4H7N2+ 1 83.0604 -0.51
84.0444 C4H6NO+ 1 84.0444 -0.29
90.0464 C7H6+ 1 90.0464 0.4
91.0416 C6H5N+ 1 91.0417 -0.39
91.0542 C7H7+ 1 91.0542 -0.17
92.0495 C6H6N+ 1 92.0495 -0.2
92.0621 C7H8+ 1 92.0621 0.76
93.0447 C5H5N2+ 1 93.0447 -0.06
93.0573 C6H7N+ 1 93.0573 0.07
94.0288 C5H4NO+ 1 94.0287 0.42
94.0413 C6H6O+ 2 94.0413 -0.17
95.0491 C6H7O+ 2 95.0491 0.02
95.0603 C5H7N2+ 1 95.0604 -0.33
96.0682 C5H8N2+ 1 96.0682 -0.3
97.0396 C4H5N2O+ 1 97.0396 0.06
99.0553 C4H7N2O+ 1 99.0553 -0.11
103.0541 C8H7+ 1 103.0542 -0.93
104.0495 C7H6N+ 1 104.0495 -0.2
105.0335 C7H5O+ 2 105.0335 -0.39
105.0447 C6H5N2+ 1 105.0447 0.24
105.0574 C7H7N+ 1 105.0573 0.79
105.0697 C8H9+ 1 105.0699 -1.99
106.0651 C7H8N+ 1 106.0651 -0.11
107.024 C5H3N2O+ 1 107.024 -0.18
107.0491 C7H7O+ 2 107.0491 0.05
107.0731 C7H9N+ 1 107.073 1.28
108.0442 C6H6NO+ 1 108.0444 -1.36
108.0556 C5H6N3+ 2 108.0556 -0.26
109.0396 C5H5N2O+ 1 109.0396 -0.38
109.0522 C6H7NO+ 1 109.0522 -0.13
110.0236 C5H4NO2+ 1 110.0237 -0.5
110.0476 C5H6N2O+ 1 110.0475 0.84
110.0712 C5H8N3+ 2 110.0713 -0.25
111.044 C6H7O2+ 2 111.0441 -0.14
111.0553 C5H7N2O+ 1 111.0553 -0.3
112.0631 C5H8N2O+ 1 112.0631 -0.47
113.0709 C5H9N2O+ 1 113.0709 -0.09
115.0544 C9H7+ 1 115.0542 1.5
116.0495 C8H6N+ 1 116.0495 -0.1
117.0573 C8H7N+ 1 117.0573 -0.26
118.0413 C8H6O+ 2 118.0413 -0.11
118.0651 C8H8N+ 1 118.0651 -0.35
119.0602 C7H7N2+ 1 119.0604 -1.06
119.0728 C8H9N+ 1 119.073 -0.95
120.0444 C7H6NO+ 1 120.0444 -0.01
120.0557 C6H6N3+ 2 120.0556 0.41
120.0808 C8H10N+ 1 120.0808 0.3
121.0395 C6H5N2O+ 1 121.0396 -1.41
121.0634 C6H7N3+ 2 121.0634 -0.7
121.076 C7H9N2+ 1 121.076 -0.09
122.0712 C6H8N3+ 2 122.0713 -0.28
123.0552 C6H7N2O+ 1 123.0553 -0.33
124.0505 C5H6N3O+ 2 124.0505 -0.21
125.0598 C7H9O2+ 2 125.0597 0.37
125.0708 C6H9N2O+ 1 125.0709 -0.81
127.0501 C5H7N2O2+ 1 127.0502 -0.61
127.0546 C10H7+ 1 127.0542 2.97
128.0495 C9H6N+ 1 128.0495 0.55
128.0578 C5H8N2O2+ 1 128.058 -2.13
129.0572 C9H7N+ 1 129.0573 -0.85
130.0651 C9H8N+ 1 130.0651 0.12
131.0494 C9H7O+ 2 131.0491 1.82
131.0604 C8H7N2+ 1 131.0604 0.51
131.073 C9H9N+ 1 131.073 0.14
132.0445 C8H6NO+ 1 132.0444 0.69
132.0682 C8H8N2+ 1 132.0682 0.19
132.0808 C9H10N+ 1 132.0808 0.05
133.0284 C8H5O2+ 2 133.0284 0.06
133.0518 C8H7NO+ 1 133.0522 -2.85
133.076 C8H9N2+ 1 133.076 -0.37
134.0598 C8H8NO+ 1 134.06 -2.12
135.044 C8H7O2+ 2 135.0441 -0.12
136.0506 C6H6N3O+ 2 136.0505 0.24
137.0583 C6H7N3O+ 2 137.0584 -0.18
138.0662 C6H8N3O+ 2 138.0662 -0.05
139.0502 C6H7N2O2+ 1 139.0502 0.01
139.074 C6H9N3O+ 2 139.074 0.08
141.0572 C10H7N+ 1 141.0573 -0.43
141.0653 C6H9N2O2+ 1 141.0659 -3.63
142.0525 C9H6N2+ 1 142.0525 -0.07
142.0652 C10H8N+ 1 142.0651 0.55
143.0365 C9H5NO+ 1 143.0366 -0.12
143.0604 C9H7N2+ 1 143.0604 0.06
143.0729 C10H9N+ 1 143.073 -0.07
144.0444 C9H6NO+ 1 144.0444 0.01
144.0684 C9H8N2+ 1 144.0682 1.24
144.0807 C10H10N+ 1 144.0808 -0.26
145.052 C9H7NO+ 1 145.0522 -1.24
145.0649 C10H9O+ 2 145.0648 0.64
145.076 C9H9N2+ 1 145.076 -0.22
146.0601 C9H8NO+ 1 146.06 0.36
146.0838 C9H10N2+ 1 146.0838 -0.52
147.0915 C9H11N2+ 1 147.0917 -1.33
148.0756 C9H10NO+ 1 148.0757 -0.75
149.0708 C8H9N2O+ 1 149.0709 -0.81
154.0605 C6H8N3O2+ 2 154.0611 -3.88
155.0491 C11H7O+ 2 155.0491 -0.42
155.0603 C10H7N2+ 1 155.0604 -0.54
155.0686 C6H9N3O2+ 2 155.0689 -2.07
156.0448 C10H6NO+ 1 156.0444 2.94
156.0683 C10H8N2+ 1 156.0682 0.66
156.0806 C11H10N+ 1 156.0808 -1.02
157.0526 C10H7NO+ 1 157.0522 2.26
157.0607 C6H9N2O3+ 1 157.0608 -0.12
157.076 C10H9N2+ 1 157.076 -0.1
158.0599 C10H8NO+ 1 158.06 -0.82
158.0839 C10H10N2+ 1 158.0838 0.11
159.0678 C10H9NO+ 1 159.0679 -0.12
159.0917 C10H11N2+ 1 159.0917 0.13
160.0396 C9H6NO2+ 1 160.0393 1.86
160.0756 C10H10NO+ 1 160.0757 -0.58
160.0867 C9H10N3+ 2 160.0869 -1.55
161.0472 C9H7NO2+ 1 161.0471 0.25
161.0709 C9H9N2O+ 1 161.0709 -0.45
161.1078 C10H13N2+ 1 161.1073 3.19
162.0551 C9H8NO2+ 1 162.055 1.12
163.0864 C9H11N2O+ 1 163.0866 -0.97
165.0658 C8H9N2O2+ 1 165.0659 -0.4
169.076 C11H9N2+ 1 169.076 -0.08
170.0601 C11H8NO+ 1 170.06 0.24
170.0837 C11H10N2+ 2 170.0838 -0.78
171.0554 C10H7N2O+ 1 171.0553 0.46
171.0684 C11H9NO+ 1 171.0679 2.94
171.0781 C10H9N3+ 3 171.0791 -5.64
171.0917 C11H11N2+ 1 171.0917 -0.04
172.0633 C10H8N2O+ 1 172.0631 1.18
172.0756 C11H10NO+ 1 172.0757 -0.43
172.0867 C10H10N3+ 3 172.0869 -1.25
173.0709 C10H9N2O+ 1 173.0709 -0.13
174.0547 C10H8NO2+ 1 174.055 -1.22
174.0788 C10H10N2O+ 1 174.0788 -0.03
174.1024 C10H12N3+ 3 174.1026 -1.2
175.0624 C10H9NO2+ 1 175.0628 -1.98
175.0865 C10H11N2O+ 2 175.0866 -0.62
177.042 C9H7NO3+ 1 177.042 -0.32
183.0555 C11H7N2O+ 1 183.0553 1.37
184.0633 C11H8N2O+ 1 184.0631 0.89
184.0745 C12H10NO+ 2 184.0757 -6.59
184.0868 C11H10N3+ 3 184.0869 -0.72
185.071 C11H9N2O+ 2 185.0709 0.16
186.0549 C11H8NO2+ 1 186.055 -0.03
186.0786 C11H10N2O+ 2 186.0788 -1.13
186.1026 C11H12N3+ 3 186.1026 -0.01
187.05 C10H7N2O2+ 1 187.0502 -0.89
187.0625 C11H9NO2+ 1 187.0628 -1.4
187.0865 C11H11N2O+ 2 187.0866 -0.37
187.1104 C11H13N3+ 3 187.1104 0.17
188.0706 C11H10NO2+ 1 188.0706 0.01
188.0818 C10H10N3O+ 3 188.0818 -0.01
188.0939 C11H12N2O+ 2 188.0944 -2.78
189.092 C12H13O2+ 2 189.091 5.34
189.1023 C11H13N2O+ 2 189.1022 0.08
191.0815 C10H11N2O2+ 1 191.0815 0.09
196.0861 C12H10N3+ 3 196.0869 -4
197.071 C12H9N2O+ 2 197.0709 0.1
198.0787 C12H10N2O+ 2 198.0788 -0.1
198.1024 C12H12N3+ 3 198.1026 -0.9
199.0741 C11H9N3O+ 3 199.074 0.63
199.0865 C12H11N2O+ 2 199.0866 -0.46
200.0818 C11H10N3O+ 3 200.0818 0.04
200.0936 C12H12N2O+ 2 200.0944 -3.94
201.0659 C11H9N2O2+ 1 201.0659 0.09
201.1021 C12H13N2O+ 2 201.1022 -0.56
202.0974 C11H12N3O+ 3 202.0975 -0.51
203.0813 C11H11N2O2+ 1 203.0815 -0.98
203.1054 C11H13N3O+ 3 203.1053 0.42
204.0661 C11H10NO3+ 2 204.0655 2.96
212.0822 C12H10N3O+ 3 212.0818 1.77
213.0895 C12H11N3O+ 3 213.0897 -0.79
214.0974 C12H12N3O+ 3 214.0975 -0.2
215.1053 C12H13N3O+ 3 215.1053 -0.24
216.0772 C11H10N3O2+ 2 216.0768 1.94
216.1128 C12H14N3O+ 3 216.1131 -1.34
230.0923 C12H12N3O2+ 2 230.0924 -0.51
231.1002 C12H13N3O2+ 2 231.1002 -0.22
232.1079 C12H14N3O2+ 2 232.1081 -0.85
242.1047 C14H14N2O2+ 1 242.105 -1.24
256.1077 C14H14N3O2+ 2 256.1081 -1.3
273.1103 C14H15N3O3+ 2 273.1108 -1.94
335.1383 C20H19N2O3+ 2 335.139 -2.06
348.1335 C20H18N3O3+ 2 348.1343 -2.21
366.1449 C20H20N3O4+ 1 366.1448 0.27
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
53.0386 5266.9 1
54.0338 42624.2 14
55.0179 4468.3 1
55.0417 25085.3 8
56.0495 27248.9 9
57.0699 147611.7 50
58.0287 13840.2 4
59.0605 3995.8 1
65.0385 22424.8 7
66.0338 12732.3 4
66.0463 5652.6 1
67.0178 4412.2 1
67.0289 3675 1
67.0417 6607 2
68.0131 7534.2 2
68.0369 58256.4 19
68.0495 24219.8 8
69.0447 109767.1 37
69.0572 6787.4 2
70.0287 8929.6 3
71.0603 72726.7 24
74.0963 4140.7 1
77.0387 18431.5 6
79.0289 3551.3 1
79.0416 4267 1
79.0542 14936.6 5
80.0131 5055.4 1
80.0494 11380.2 3
81.0447 293547.7 100
82.0287 356201.8 122
82.0525 31406 10
83.0603 48618.4 16
84.0444 22260 7
90.0464 3107.5 1
91.0416 60583.4 20
91.0542 67785 23
92.0495 65317.1 22
92.0621 5318.5 1
93.0447 12527.2 4
93.0573 185894.8 63
94.0288 22802.5 7
94.0413 75930 26
95.0491 23640 8
95.0603 147351.8 50
96.0682 595674.6 204
97.0396 98116.4 33
99.0553 42885.4 14
103.0541 11537.6 3
104.0495 138538.3 47
105.0335 12063.3 4
105.0447 12864.3 4
105.0574 13296.8 4
105.0697 4854.1 1
106.0651 108648.3 37
107.024 30812.5 10
107.0491 194950.2 66
107.0731 23162.3 7
108.0442 10021.3 3
108.0556 18788.9 6
109.0396 84157.3 28
109.0522 12099.1 4
110.0236 9965.4 3
110.0476 31248.9 10
110.0712 142406.3 48
111.044 11980.9 4
111.0553 117146.8 40
112.0631 28828.7 9
113.0709 113860 39
115.0544 14702.4 5
116.0495 23485.5 8
117.0573 197042.3 67
118.0413 13810.8 4
118.0651 96827.8 33
119.0602 7633.5 2
119.0728 7276.5 2
120.0444 19540.5 6
120.0557 13249 4
120.0808 9176.6 3
121.0395 9183.5 3
121.0634 18759.5 6
121.076 94227.4 32
122.0712 511896.4 175
123.0552 278681.9 95
124.0505 65370.4 22
125.0598 4310.9 1
125.0708 10001.4 3
127.0501 32406.6 11
127.0546 4892.9 1
128.0495 10482.4 3
128.0578 4298.5 1
129.0572 40123.6 13
130.0651 215369.5 73
131.0494 5649.2 1
131.0604 23626.7 8
131.073 54127.9 18
132.0445 81846.6 28
132.0682 76302 26
132.0808 10671.5 3
133.0284 35232.7 12
133.0518 14747.7 5
133.076 11537.3 3
134.0598 18621.7 6
135.044 1259397.9 432
136.0506 25292.9 8
137.0583 53629.3 18
138.0662 2910603 999
139.0502 54450.9 18
139.074 11172.2 3
141.0572 34582 11
141.0653 6609.2 2
142.0525 22341.3 7
142.0652 53903.5 18
143.0365 21204.8 7
143.0604 62215.5 21
143.0729 51121.1 17
144.0444 312891.5 107
144.0684 22912.1 7
144.0807 86889.2 29
145.052 25247.2 8
145.0649 30337.9 10
145.076 298389.6 102
146.0601 81390.1 27
146.0838 117598.9 40
147.0915 5199.5 1
148.0756 6437.3 2
149.0708 7766.9 2
154.0605 6555.9 2
155.0491 164830.8 56
155.0603 110532.2 37
155.0686 19145.3 6
156.0448 4694.5 1
156.0683 29497.3 10
156.0806 5889.7 2
157.0526 33027.9 11
157.0607 270040.1 92
157.076 161353.8 55
158.0599 34878.7 11
158.0839 376435.7 129
159.0678 506212.7 173
159.0917 66732.8 22
160.0396 17950.4 6
160.0756 22078.4 7
160.0867 4004 1
161.0472 5056.1 1
161.0709 11429.5 3
161.1078 5056.8 1
162.0551 7887 2
163.0864 15741.8 5
165.0658 12120.7 4
169.076 71722 24
170.0601 178677.6 61
170.0837 23392.5 8
171.0554 42154.5 14
171.0684 23874.9 8
171.0781 10580.3 3
171.0917 67612.4 23
172.0633 26508.1 9
172.0756 22801.9 7
172.0867 35860.8 12
173.0709 264387.4 90
174.0547 9444.8 3
174.0788 89036.3 30
174.1024 39513.6 13
175.0624 5535.4 1
175.0865 8958.7 3
177.042 23498.2 8
183.0555 17344.9 5
184.0633 18797.7 6
184.0745 3285.5 1
184.0868 7267.5 2
185.071 80919.9 27
186.0549 57530.1 19
186.0786 16079.5 5
186.1026 314898.9 108
187.05 7695.5 2
187.0625 18892.5 6
187.0865 62835.9 21
187.1104 95103.1 32
188.0706 13326.6 4
188.0818 27780.6 9
188.0939 18956.1 6
189.092 5769.1 1
189.1023 86204.3 29
191.0815 21807 7
196.0861 5761.7 1
197.071 48169.2 16
198.0787 112344.1 38
198.1024 20020 6
199.0741 56403.7 19
199.0865 187607.9 64
200.0818 189927 65
200.0936 15948.3 5
201.0659 8070.7 2
201.1021 61469.1 21
202.0974 317988.6 109
203.0813 10830 3
203.1054 18205.7 6
204.0661 4891.1 1
212.0822 18090.8 6
213.0895 14995.6 5
214.0974 1606829.2 551
215.1053 972510.2 333
216.0772 16512.3 5
216.1128 24300.2 8
230.0923 94002.5 32
231.1002 533218.8 183
232.1079 8347.7 2
242.1047 11416.6 3
256.1077 14632.8 5
273.1103 4970.1 1
335.1383 15615 5
348.1335 4867.7 1
366.1449 273562.2 93
//
