ACCESSION: MSBNK-LCSB-LU025402
RECORD_TITLE: Fenpyroximate (Z,E); LC-ESI-QFT; MS2; CE: 30; 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 10546
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10545
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 18698609.75
MS$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$SPLASH: splash10-014i-0469000000-6d989425116c3ab172e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.14
68.0368 C3H4N2+ 1 68.0369 -1.62
69.0446 C3H5N2+ 1 69.0447 -1.31
71.0603 C3H7N2+ 1 71.0604 -0.91
81.0446 C4H5N2+ 1 81.0447 -0.94
82.0287 C4H4NO+ 1 82.0287 -0.04
91.0542 C7H7+ 1 91.0542 -0.76
92.0495 C6H6N+ 1 92.0495 0.38
93.0573 C6H7N+ 1 93.0573 0.32
94.0413 C6H6O+ 2 94.0413 -0.34
95.0605 C5H7N2+ 1 95.0604 0.87
96.0682 C5H8N2+ 1 96.0682 -0.22
97.0397 C4H5N2O+ 1 97.0396 0.84
104.0494 C7H6N+ 1 104.0495 -0.34
106.0652 C7H8N+ 1 106.0651 0.68
107.0491 C7H7O+ 2 107.0491 -0.23
109.0397 C5H5N2O+ 1 109.0396 0.67
110.0473 C5H6N2O+ 1 110.0475 -1.59
110.0712 C5H8N3+ 2 110.0713 -0.25
111.0553 C5H7N2O+ 1 111.0553 0.39
112.0631 C5H8N2O+ 1 112.0631 0.08
113.0709 C5H9N2O+ 1 113.0709 -0.22
117.0572 C8H7N+ 1 117.0573 -0.84
118.0651 C8H8N+ 1 118.0651 -0.03
120.0445 C7H6NO+ 1 120.0444 0.75
121.076 C7H9N2+ 1 121.076 0.16
122.0713 C6H8N3+ 2 122.0713 -0.16
123.0553 C6H7N2O+ 1 123.0553 -0.26
124.0508 C5H6N3O+ 2 124.0505 1.94
130.065 C9H8N+ 1 130.0651 -0.7
131.0728 C9H9N+ 1 131.073 -1.37
132.0444 C8H6NO+ 1 132.0444 0.23
132.0682 C8H8N2+ 1 132.0682 0.19
133.0284 C8H5O2+ 2 133.0284 -0.39
135.044 C8H7O2+ 2 135.0441 -0.23
137.0582 C6H7N3O+ 2 137.0584 -0.85
138.0662 C6H8N3O+ 2 138.0662 0.06
139.05 C6H7N2O2+ 1 139.0502 -1.52
139.074 C6H9N3O+ 2 139.074 0.19
142.0527 C9H6N2+ 1 142.0525 0.79
143.073 C10H9N+ 1 143.073 0.25
144.0444 C9H6NO+ 1 144.0444 0.22
144.0806 C10H10N+ 1 144.0808 -1.22
145.076 C9H9N2+ 1 145.076 0.09
146.0601 C9H8NO+ 1 146.06 0.25
146.0839 C9H10N2+ 1 146.0838 0.53
155.0491 C11H7O+ 2 155.0491 -0.22
155.0604 C10H7N2+ 1 155.0604 0.15
155.0689 C6H9N3O2+ 2 155.0689 0
157.0607 C6H9N2O3+ 1 157.0608 -0.22
157.076 C10H9N2+ 1 157.076 -0.01
158.0839 C10H10N2+ 1 158.0838 0.3
159.0678 C10H9NO+ 1 159.0679 -0.12
159.0917 C10H11N2+ 1 159.0917 0.42
169.0759 C11H9N2+ 1 169.076 -0.53
170.0601 C11H8NO+ 1 170.06 0.15
170.0835 C11H10N2+ 2 170.0838 -2.3
171.0677 C11H9NO+ 2 171.0679 -0.99
171.0915 C11H11N2+ 2 171.0917 -1.29
172.063 C10H8N2O+ 2 172.0631 -0.86
172.0868 C10H10N3+ 3 172.0869 -0.8
173.071 C10H9N2O+ 1 173.0709 0.13
174.0788 C10H10N2O+ 1 174.0788 0.24
184.063 C11H8N2O+ 2 184.0631 -0.52
185.0709 C11H9N2O+ 2 185.0709 -0.25
186.055 C11H8NO2+ 1 186.055 0.38
186.079 C11H10N2O+ 1 186.0788 1
186.1025 C11H12N3+ 3 186.1026 -0.18
187.0626 C11H9NO2+ 1 187.0628 -1.07
187.0867 C11H11N2O+ 2 187.0866 0.61
187.1103 C11H13N3+ 3 187.1104 -0.4
189.1021 C11H13N2O+ 2 189.1022 -0.89
191.0817 C10H11N2O2+ 1 191.0815 0.81
197.0711 C12H9N2O+ 2 197.0709 0.95
198.0789 C12H10N2O+ 2 198.0788 0.51
199.0742 C11H9N3O+ 3 199.074 1.01
199.0866 C12H11N2O+ 2 199.0866 -0.08
200.082 C11H10N3O+ 3 200.0818 0.73
200.0945 C12H12N2O+ 2 200.0944 0.56
201.0662 C11H9N2O2+ 1 201.0659 1.54
201.1022 C12H13N2O+ 2 201.1022 -0.1
202.0976 C11H12N3O+ 3 202.0975 0.32
203.1055 C11H13N3O+ 3 203.1053 1.09
212.0821 C12H10N3O+ 3 212.0818 1.12
213.0899 C12H11N3O+ 3 213.0897 1.21
214.0975 C12H12N3O+ 3 214.0975 0.16
215.1053 C12H13N3O+ 3 215.1053 -0.03
216.077 C11H10N3O2+ 2 216.0768 1.17
216.1131 C12H14N3O+ 3 216.1131 0
230.0926 C12H12N3O2+ 2 230.0924 0.95
231.1003 C12H13N3O2+ 2 231.1002 0.11
256.108 C14H14N3O2+ 2 256.1081 -0.34
273.1109 C14H15N3O3+ 3 273.1108 0.3
335.139 C20H19N2O3+ 2 335.139 -0.05
348.1345 C20H18N3O3+ 2 348.1343 0.59
366.1449 C20H20N3O4+ 1 366.1448 0.19
422.2076 C24H28N3O4+ 1 422.2074 0.4
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
57.0699 195495.7 27
68.0368 9968 1
69.0446 13689.5 1
71.0603 17259.2 2
81.0446 15789.9 2
82.0287 29264.8 4
91.0542 13191.9 1
92.0495 16200.2 2
93.0573 44388.5 6
94.0413 13567.8 1
95.0605 9444.5 1
96.0682 131209.4 18
97.0397 14832.7 2
104.0494 33683.6 4
106.0652 15894.8 2
107.0491 11302 1
109.0397 12007.4 1
110.0473 7373.6 1
110.0712 10392.2 1
111.0553 14145 1
112.0631 13158.6 1
113.0709 69938.3 9
117.0572 21768.5 3
118.0651 16641.2 2
120.0445 11331.2 1
121.076 11318.4 1
122.0713 119325.9 16
123.0553 49784.9 6
124.0508 18243.7 2
130.065 30313.2 4
131.0728 8831.3 1
132.0444 37063.7 5
132.0682 8522.8 1
133.0284 39453.1 5
135.044 505362.7 69
137.0582 27090.6 3
138.0662 1033954.5 142
139.05 11760.9 1
139.074 20915.7 2
142.0527 9605.9 1
143.073 13816.4 1
144.0444 45404.7 6
144.0806 9979.4 1
145.076 57362.7 7
146.0601 21395.9 2
146.0839 38434.5 5
155.0491 44250.7 6
155.0604 21437.5 2
155.0689 14610.8 2
157.0607 71284.8 9
157.076 64573.8 8
158.0839 69244.3 9
159.0678 153922.3 21
159.0917 15681 2
169.0759 14806.6 2
170.0601 55767.2 7
170.0835 7481.1 1
171.0677 19738.9 2
171.0915 12939.9 1
172.063 10449.4 1
172.0868 7829.5 1
173.071 134948.7 18
174.0788 49744.3 6
184.063 8178 1
185.0709 30006.1 4
186.055 46366.1 6
186.079 11787.6 1
186.1025 89149.3 12
187.0626 24253.6 3
187.0867 13071.3 1
187.1103 55576.3 7
189.1021 60815.2 8
191.0817 9947.6 1
197.0711 8611.4 1
198.0789 43300.9 5
199.0742 36597 5
199.0866 113885.1 15
200.082 38742.5 5
200.0945 11303.8 1
201.0662 8392.7 1
201.1022 9834 1
202.0976 121775.4 16
203.1055 29301.9 4
212.0821 8268.9 1
213.0899 17840 2
214.0975 1055802.8 145
215.1053 1937029.5 267
216.077 9747.7 1
216.1131 90051.5 12
230.0926 60551.3 8
231.1003 1761668.5 243
256.108 11169.3 1
273.1109 25741.9 3
335.139 82116.6 11
348.1345 60237.1 8
366.1449 7224461 999
422.2076 8306.4 1
//
