ACCESSION: MSBNK-LCSB-LU037505
RECORD_TITLE: Pyraclostrobin; 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 375
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 9779
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9775
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyraclostrobin
CH$NAME: methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H18ClN3O4
CH$EXACT_MASS: 387.0986
CH$SMILES: CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1
CH$IUPAC: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
CH$LINK: CAS
175013-18-0
CH$LINK: CHEBI
78780
CH$LINK: PUBCHEM
CID:6422843
CH$LINK: INCHIKEY
HZRSNVGNWUDEFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4928348
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 18.708 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 388.1059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16607221.5
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: splash10-0kh9-1900000000-356f0a73453e4802ff5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.01
53.0386 C4H5+ 1 53.0386 0.39
55.0179 C3H3O+ 2 55.0178 1.58
58.0287 C2H4NO+ 1 58.0287 -0.37
63.0229 C5H3+ 1 63.0229 0.2
65.0385 C5H5+ 1 65.0386 -0.54
66.0464 C5H6+ 1 66.0464 -0.71
75.0229 C6H3+ 1 75.0229 -0.96
75.044 C3H7O2+ 2 75.0441 -1.11
77.0385 C6H5+ 1 77.0386 -1.18
78.0338 C5H4N+ 1 78.0338 -0.67
78.0464 C6H6+ 1 78.0464 -0.42
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 0.89
81.0335 C5H5O+ 2 81.0335 -0.33
81.0572 C5H7N+ 1 81.0573 -0.78
81.0699 C6H9+ 1 81.0699 0.69
86.9995 C4H4Cl+ 1 86.9996 -0.63
89.0385 C7H5+ 1 89.0386 -0.91
90.0338 C6H4N+ 1 90.0338 -0.76
90.0463 C7H6+ 1 90.0464 -0.79
91.0417 C6H5N+ 1 91.0417 0.7
91.0542 C7H7+ 1 91.0542 0
92.0257 C6H4O+ 2 92.0257 0.61
92.0495 C6H6N+ 1 92.0495 -0.04
93.0335 C6H5O+ 3 93.0335 -0.2
93.0575 C6H7N+ 1 93.0573 2.2
93.0699 C7H9+ 1 93.0699 0.29
94.0414 C6H6O+ 3 94.0413 0.64
95.0492 C6H7O+ 3 95.0491 0.26
96.0446 C5H6NO+ 2 96.0444 2.06
98.9995 C5H4Cl+ 1 98.9996 -1.36
103.0417 C7H5N+ 1 103.0417 0.21
104.0495 C7H6N+ 1 104.0495 0.17
105.0573 C7H7N+ 1 105.0573 0.21
106.0288 C6H4NO+ 2 106.0287 0.11
106.0651 C7H8N+ 1 106.0651 0.1
107.0491 C7H7O+ 3 107.0491 -0.37
107.0729 C7H9N+ 1 107.073 -0.71
108.0444 C6H6NO+ 2 108.0444 -0.31
109.0522 C6H7NO+ 2 109.0522 0.08
109.0649 C7H9O+ 3 109.0648 0.69
110.0601 C6H8NO+ 2 110.06 0.47
110.9997 C6H4Cl+ 1 110.9996 0.78
111.0441 C6H7O2+ 3 111.0441 0.34
116.0495 C8H6N+ 1 116.0495 0.1
117.0574 C8H7N+ 1 117.0573 0.59
118.0651 C8H8N+ 1 118.0651 0.04
119.0366 C7H5NO+ 2 119.0366 0.53
120.0444 C7H6NO+ 2 120.0444 0.18
121.052 C7H7NO+ 2 121.0522 -1.62
121.0648 C8H9O+ 3 121.0648 -0.07
122.0599 C7H8NO+ 2 122.06 -0.82
123.0679 C7H9NO+ 2 123.0679 0.02
125.0148 C7H6Cl+ 2 125.0153 -4
126.0106 C6H5ClN+ 2 126.0105 0.99
128.0495 C9H6N+ 1 128.0495 0.19
129.0102 C6H6ClO+ 3 129.0102 0.32
129.0447 C8H5N2+ 2 129.0447 -0.47
129.0574 C9H7N+ 1 129.0573 0.81
130.0288 C8H4NO+ 2 130.0287 0.19
130.04 C7H4N3+ 4 130.04 0.05
130.065 C9H8N+ 1 130.0651 -0.7
131.0602 C8H7N2+ 1 131.0604 -1.12
132.0444 C8H6NO+ 2 132.0444 0.23
133.0522 C8H7NO+ 2 133.0522 0.02
134.0236 C7H4NO2+ 2 134.0237 -0.12
134.06 C8H8NO+ 2 134.06 -0.3
135.044 C8H7O2+ 3 135.0441 -0.34
135.0678 C8H9NO+ 2 135.0679 -0.38
136.0757 C8H10NO+ 2 136.0757 0.09
137.0472 C7H7NO2+ 2 137.0471 0.73
137.0834 C8H11NO+ 3 137.0835 -1.11
138.0106 C7H5ClN+ 3 138.0105 0.88
139.0058 C6H4ClN2+ 2 139.0058 0.14
139.0183 C7H6ClN+ 3 139.0183 0.12
142.0527 C9H6N2+ 2 142.0525 1.11
144.0443 C9H6NO+ 3 144.0444 -0.42
144.0807 C10H10N+ 2 144.0808 -0.37
146.0233 C8H4NO2+ 3 146.0237 -2.3
146.0601 C9H8NO+ 2 146.06 0.15
147.0317 C5H8ClN2O+ 2 147.032 -1.64
148.0393 C8H6NO2+ 3 148.0393 -0.07
149.0472 C8H7NO2+ 2 149.0471 0.36
150.0107 C8H5ClN+ 3 150.0105 1.31
151.0184 C8H6ClN+ 3 151.0183 0.51
151.0626 C8H9NO2+ 3 151.0628 -1.33
161.0472 C9H7NO2+ 3 161.0471 0.63
162.055 C9H8NO2+ 3 162.055 -0.01
163.0628 C9H9NO2+ 3 163.0628 0
164.0707 C9H10NO2+ 3 164.0706 0.86
204.0807 C15H10N+ 3 204.0808 -0.46
216.068 C15H8N2+ 4 216.0682 -0.7
218.0841 C15H10N2+ 4 218.0838 0.96
219.0915 C15H11N2+ 4 219.0917 -0.62
232.0754 C16H10NO+ 4 232.0757 -1.32
232.087 C15H10N3+ 6 232.0869 0.11
233.0951 C15H11N3+ 6 233.0947 1.71
241.0523 C17H7NO+ 4 241.0522 0.38
243.0793 C16H9N3+ 6 243.0791 0.98
253.0527 C15H10ClN2+ 4 253.0527 -0.05
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
51.023 3590.6 3
53.0386 27400.8 26
55.0179 2614.4 2
58.0287 5678.7 5
63.0229 2908.9 2
65.0385 41397.4 40
66.0464 31406.2 30
75.0229 8576.5 8
75.044 7346.7 7
77.0385 15514.4 15
78.0338 6441 6
78.0464 59008.4 57
79.0542 42096.7 41
80.0495 14225.3 13
81.0335 3782.9 3
81.0572 2889.9 2
81.0699 2663.5 2
86.9995 5363.6 5
89.0385 20022.4 19
90.0338 7014 6
90.0463 5937.2 5
91.0417 41572.2 40
91.0542 155725 152
92.0257 24242.2 23
92.0495 35218.5 34
93.0335 7185.9 7
93.0575 14838.3 14
93.0699 3214.8 3
94.0414 27373.5 26
95.0492 80410.8 78
96.0446 14419.6 14
98.9995 5272.3 5
103.0417 18980.4 18
104.0495 838686.9 819
105.0573 1022938.8 999
106.0288 48069.1 46
106.0651 148553.7 145
107.0491 12140 11
107.0729 32729.4 31
108.0444 52271 51
109.0522 6071 5
109.0649 14809.1 14
110.0601 6949.5 6
110.9997 4908.6 4
111.0441 8973.2 8
116.0495 35250.2 34
117.0574 45907.4 44
118.0651 95412 93
119.0366 319939.8 312
120.0444 755603.6 737
121.052 14084.7 13
121.0648 157328.3 153
122.0599 10554.6 10
123.0679 118526.1 115
125.0148 2791.1 2
126.0106 3079.8 3
128.0495 35380.7 34
129.0102 17696.5 17
129.0447 5238.1 5
129.0574 5701.8 5
130.0288 78463.2 76
130.04 20826.4 20
130.065 6968.7 6
131.0602 5776.7 5
132.0444 581550.1 567
133.0522 524525.1 512
134.0236 148206.2 144
134.06 89433.4 87
135.044 7734.4 7
135.0678 5447.7 5
136.0757 7960.2 7
137.0472 20727.5 20
137.0834 4055.1 3
138.0106 17261.2 16
139.0058 39347.5 38
139.0183 2742.4 2
142.0527 4536.2 4
144.0443 10713.2 10
144.0807 4650.3 4
146.0233 4661.4 4
146.0601 39885.6 38
147.0317 3204.5 3
148.0393 109835.6 107
149.0472 382264 373
150.0107 2933.7 2
151.0184 5827.2 5
151.0626 5415.8 5
161.0472 3866.1 3
162.055 265127.6 258
163.0628 169827.8 165
164.0707 12904.2 12
204.0807 16993.2 16
216.068 3643.1 3
218.0841 30875.2 30
219.0915 11369.8 11
232.0754 5357.3 5
232.087 7457.2 7
233.0951 4307.3 4
241.0523 5275.2 5
243.0793 23190.9 22
253.0527 23981.4 23
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