ACCESSION: MSBNK-LCSB-LU037504
RECORD_TITLE: Pyraclostrobin; 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 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 9794
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9793
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 15193597.5
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: splash10-01qa-0900000000-0600010a6fb854ec5771
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.43
53.0387 C4H5+ 1 53.0386 1.54
59.0128 C2H3O2+ 1 59.0128 0.08
65.0385 C5H5+ 1 65.0386 -0.54
66.0464 C5H6+ 1 66.0464 -0.36
75.0441 C3H7O2+ 2 75.0441 0.21
77.0386 C6H5+ 1 77.0386 0.21
78.0464 C6H6+ 1 78.0464 -0.51
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.45
81.0572 C5H7N+ 1 81.0573 -0.69
89.0386 C7H5+ 1 89.0386 0.38
91.0417 C6H5N+ 1 91.0417 0.53
91.0542 C7H7+ 1 91.0542 0.25
92.0256 C6H4O+ 3 92.0257 -0.8
92.0495 C6H6N+ 1 92.0495 0.29
93.0335 C6H5O+ 3 93.0335 -0.28
93.0575 C6H7N+ 1 93.0573 2.37
94.0415 C6H6O+ 2 94.0413 2.1
95.0491 C6H7O+ 3 95.0491 0.02
96.0444 C5H6NO+ 2 96.0444 0.08
98.9996 C5H4Cl+ 1 98.9996 0.33
103.0416 C7H5N+ 1 103.0417 -0.31
104.0495 C7H6N+ 1 104.0495 0.24
105.0574 C7H7N+ 1 105.0573 0.57
106.0652 C7H8N+ 1 106.0651 0.61
107.0492 C7H7O+ 3 107.0491 0.91
107.073 C7H9N+ 1 107.073 0.64
108.0445 C6H6NO+ 2 108.0444 0.82
109.0523 C6H7NO+ 2 109.0522 1.06
109.0648 C7H9O+ 3 109.0648 0.41
110.06 C6H8NO+ 2 110.06 -0.44
111.0441 C6H7O2+ 3 111.0441 0.69
116.0495 C8H6N+ 1 116.0495 0.23
117.0574 C8H7N+ 1 117.0573 0.65
118.0651 C8H8N+ 1 118.0651 0.04
119.0366 C7H5NO+ 2 119.0366 0.59
120.0444 C7H6NO+ 2 120.0444 0.43
121.0523 C7H7NO+ 2 121.0522 0.84
121.0648 C8H9O+ 3 121.0648 0.12
122.06 C7H8NO+ 2 122.06 -0.38
123.0679 C7H9NO+ 2 123.0679 0.27
125.0155 C7H6Cl+ 1 125.0153 2.23
126.0111 C6H5ClN+ 2 126.0105 4.56
128.0495 C9H6N+ 1 128.0495 0.31
129.0104 C6H6ClO+ 2 129.0102 1.62
129.0575 C9H7N+ 1 129.0573 1.28
130.0288 C8H4NO+ 2 130.0287 0.42
130.04 C7H4N3+ 4 130.04 -0.07
130.0651 C9H8N+ 1 130.0651 -0.11
131.0604 C8H7N2+ 2 131.0604 -0.18
132.0445 C8H6NO+ 2 132.0444 0.69
133.0523 C8H7NO+ 2 133.0522 0.37
134.0237 C7H4NO2+ 2 134.0237 -0.01
134.06 C8H8NO+ 2 134.06 0.04
135.044 C8H7O2+ 3 135.0441 -0.68
135.0678 C8H9NO+ 2 135.0679 -0.5
136.0756 C8H10NO+ 2 136.0757 -0.7
137.0473 C7H7NO2+ 2 137.0471 1.29
137.0835 C8H11NO+ 2 137.0835 0.11
138.0105 C7H5ClN+ 3 138.0105 0.21
139.0058 C6H4ClN2+ 2 139.0058 0.14
142.0525 C9H6N2+ 3 142.0525 -0.61
143.0603 C9H7N2+ 3 143.0604 -0.69
144.0444 C9H6NO+ 2 144.0444 -0.1
144.0812 C10H10N+ 1 144.0808 2.7
146.0237 C8H4NO2+ 2 146.0237 0.62
146.0601 C9H8NO+ 2 146.06 0.15
147.0318 C5H8ClN2O+ 2 147.032 -1.43
148.0393 C8H6NO2+ 3 148.0393 -0.28
149.0472 C8H7NO2+ 2 149.0471 0.56
150.0108 C8H5ClN+ 3 150.0105 2.12
151.0182 C8H6ClN+ 3 151.0183 -0.7
151.0629 C8H9NO2+ 2 151.0628 0.79
153.0219 C7H6ClN2+ 2 153.0214 3.35
159.0551 C9H7N2O+ 4 159.0553 -1.35
160.0757 C10H10NO+ 3 160.0757 0.09
161.0472 C9H7NO2+ 3 161.0471 0.63
162.055 C9H8NO2+ 3 162.055 0.27
163.0628 C9H9NO2+ 3 163.0628 0.1
164.0705 C9H10NO2+ 3 164.0706 -0.72
178.0496 C9H8NO3+ 2 178.0499 -1.5
179.0578 C9H9NO3+ 3 179.0577 0.57
180.0209 C9H7ClNO+ 4 180.0211 -0.84
193.0164 C9H6ClN2O+ 3 193.0163 0.59
204.0811 C15H10N+ 3 204.0808 1.56
218.084 C15H10N2+ 4 218.0838 0.47
219.0917 C15H11N2+ 4 219.0917 0.01
232.0756 C16H10NO+ 4 232.0757 -0.6
232.0868 C15H10N3+ 6 232.0869 -0.61
233.0945 C15H11N3+ 6 233.0947 -0.91
234.0786 C15H10N2O+ 5 234.0788 -0.53
241.0525 C14H10ClN2+ 4 241.0527 -0.94
243.0788 C16H9N3+ 6 243.0791 -1.22
253.0527 C15H10ClN2+ 4 253.0527 -0.05
260.0821 C16H10N3O+ 6 260.0818 0.87
261.0896 C16H11N3O+ 6 261.0897 -0.34
267.056 C15H10ClN3+ 5 267.0558 0.68
268.0635 C15H11ClN3+ 5 268.0636 -0.49
296.0588 C16H11ClN3O+ 4 296.0585 1.04
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
51.0231 3573.5 3
53.0387 10075.9 10
59.0128 2213.1 2
65.0385 13783.8 14
66.0464 14545.8 14
75.0441 10664.2 10
77.0386 3540 3
78.0464 19310.1 19
79.0542 30158.2 30
80.0494 5667.8 5
81.0572 3196.4 3
89.0386 7949.9 8
91.0417 8909.4 9
91.0542 103868.9 105
92.0256 10513 10
92.0495 10796.8 10
93.0335 4647 4
93.0575 4103 4
94.0415 17233 17
95.0491 30267.3 30
96.0444 3665.5 3
98.9996 8343.4 8
103.0416 7806.4 7
104.0495 279269.3 284
105.0574 705417.1 718
106.0652 100677.6 102
107.0492 9158.5 9
107.073 35180.3 35
108.0445 22684.9 23
109.0523 3129.3 3
109.0648 16863.9 17
110.06 2855.4 2
111.0441 3753.4 3
116.0495 27455.2 27
117.0574 37918 38
118.0651 82496.4 84
119.0366 260404 265
120.0444 384230.8 391
121.0523 12259 12
121.0648 105443.8 107
122.06 6525.4 6
123.0679 136967.3 139
125.0155 2791.2 2
126.0111 3050.1 3
128.0495 21775.2 22
129.0104 11545.5 11
129.0575 6277.9 6
130.0288 47058 47
130.04 5807.7 5
130.0651 5062.4 5
131.0604 3477.1 3
132.0445 455918 464
133.0523 981072.9 999
134.0237 35591.4 36
134.06 115826 117
135.044 2967.6 3
135.0678 10376.6 10
136.0756 3907.6 3
137.0473 5881.6 5
137.0835 6354.8 6
138.0105 11502.8 11
139.0058 24399.2 24
142.0525 3350.5 3
143.0603 3451.1 3
144.0444 10074.8 10
144.0812 3614.1 3
146.0237 3242.9 3
146.0601 61246.9 62
147.0318 3944.5 4
148.0393 56780.6 57
149.0472 725009.6 738
150.0108 3178.7 3
151.0182 5201 5
151.0629 11637.6 11
153.0219 3659.1 3
159.0551 3808.1 3
160.0757 3219.4 3
161.0472 6185.5 6
162.055 241436.5 245
163.0628 765784.1 779
164.0705 32397.5 32
178.0496 3267.8 3
179.0578 7586.2 7
180.0209 2958.1 3
193.0164 2907.8 2
204.0811 14543.2 14
218.084 33562.1 34
219.0917 9330.7 9
232.0756 13489.4 13
232.0868 4240.1 4
233.0945 7054.8 7
234.0786 3639.3 3
241.0525 6911.9 7
243.0788 25444.1 25
253.0527 34583.8 35
260.0821 2651 2
261.0896 11601 11
267.056 7975.3 8
268.0635 4049.9 4
296.0588 4502.6 4
//
