ACCESSION: MSBNK-LCSB-LU037503
RECORD_TITLE: Pyraclostrobin; 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 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 9828
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9826
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 16562395.875
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: splash10-03di-0900000000-40d2cf6e297122350290
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0129 C2H3O2+ 1 59.0128 1.95
65.0384 C5H5+ 1 65.0386 -2.41
75.0441 C3H7O2+ 2 75.0441 0.11
77.0387 C6H5+ 1 77.0386 1.1
79.0541 C6H7+ 1 79.0542 -1.05
89.0387 C7H5+ 1 89.0386 1.49
91.0542 C7H7+ 1 91.0542 -0.42
92.0256 C6H4O+ 3 92.0257 -0.39
94.0414 C6H6O+ 3 94.0413 0.47
95.0492 C6H7O+ 3 95.0491 0.34
103.0415 C7H5N+ 1 103.0417 -1.72
104.0494 C7H6N+ 1 104.0495 -0.34
105.0573 C7H7N+ 1 105.0573 0.36
106.0652 C7H8N+ 1 106.0651 0.25
107.0492 C7H7O+ 3 107.0491 0.48
107.0729 C7H9N+ 1 107.073 -0.28
108.0443 C6H6NO+ 2 108.0444 -0.66
109.0648 C7H9O+ 3 109.0648 0.13
116.0495 C8H6N+ 1 116.0495 0.43
117.0573 C8H7N+ 1 117.0573 0.13
118.0651 C8H8N+ 1 118.0651 -0.09
119.0366 C7H5NO+ 2 119.0366 0.08
120.0444 C7H6NO+ 2 120.0444 -0.08
121.0519 C7H7NO+ 2 121.0522 -2.31
121.0648 C8H9O+ 3 121.0648 0.38
123.0679 C7H9NO+ 2 123.0679 -0.1
126.0104 C6H5ClN+ 3 126.0105 -0.77
128.0495 C9H6N+ 1 128.0495 0.43
130.0288 C8H4NO+ 2 130.0287 0.42
130.0652 C9H8N+ 1 130.0651 0.71
131.0603 C8H7N2+ 2 131.0604 -0.53
132.0444 C8H6NO+ 2 132.0444 0.23
133.0522 C8H7NO+ 2 133.0522 0.02
134.06 C8H8NO+ 2 134.06 -0.07
135.0439 C8H7O2+ 3 135.0441 -0.79
135.0679 C8H9NO+ 2 135.0679 0.52
137.0595 C8H9O2+ 4 137.0597 -1.52
138.0105 C7H5ClN+ 3 138.0105 0.32
139.0056 C6H4ClN2+ 2 139.0058 -1.18
139.0184 C7H6ClN+ 3 139.0183 0.45
143.0605 C9H7N2+ 2 143.0604 1.02
144.0445 C9H6NO+ 2 144.0444 0.64
144.0805 C10H10N+ 2 144.0808 -1.85
146.06 C9H8NO+ 3 146.06 -0.06
148.0394 C8H6NO2+ 2 148.0393 0.34
149.0472 C8H7NO2+ 3 149.0471 0.26
151.0181 C8H6ClN+ 3 151.0183 -1.31
151.0628 C8H9NO2+ 3 151.0628 0.39
156.0444 C10H6NO+ 3 156.0444 0.11
159.0553 C9H7N2O+ 4 159.0553 0.09
161.0469 C9H7NO2+ 3 161.0471 -1.64
162.055 C9H8NO2+ 3 162.055 0.27
163.0628 C9H9NO2+ 3 163.0628 -0.18
164.0705 C9H10NO2+ 3 164.0706 -0.35
166.0864 C9H12NO2+ 3 166.0863 0.79
174.055 C10H8NO2+ 3 174.055 0.01
178.0495 C9H8NO3+ 2 178.0499 -2.1
179.0577 C9H9NO3+ 2 179.0577 -0.2
180.0214 C9H7ClNO+ 3 180.0211 1.62
188.0708 C11H10NO2+ 3 188.0706 0.98
193.0167 C9H6ClN2O+ 2 193.0163 1.78
194.0813 C10H12NO3+ 3 194.0812 0.9
204.0814 C15H10N+ 2 204.0808 2.98
207.979 C12O4+ 2 207.9791 -0.64
218.084 C15H10N2+ 4 218.0838 0.47
219.0916 C15H11N2+ 4 219.0917 -0.41
232.0758 C16H10NO+ 4 232.0757 0.65
232.0873 C15H10N3+ 6 232.0869 1.82
233.0948 C15H11N3+ 6 233.0947 0.2
234.0778 C15H10N2O+ 5 234.0788 -4.25
241.0524 C17H7NO+ 4 241.0522 0.95
253.0527 C15H10ClN2+ 4 253.0527 0.01
261.0897 C16H11N3O+ 6 261.0897 0.13
267.0563 C15H10ClN3+ 5 267.0558 2.06
268.0635 C15H11ClN3+ 5 268.0636 -0.49
281.0475 C16H10ClN2O+ 3 281.0476 -0.29
296.0586 C16H11ClN3O+ 4 296.0585 0.22
324.0529 C17H11ClN3O2+ 2 324.0534 -1.66
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
59.0129 4057 1
65.0384 6223.2 2
75.0441 17565 7
77.0387 3614.2 1
79.0541 11871.2 5
89.0387 4074.5 1
91.0542 55065.7 23
92.0256 3524.3 1
94.0414 10489 4
95.0492 11758.8 5
103.0415 3102.9 1
104.0494 90973.5 38
105.0573 169738.7 72
106.0652 67948.7 29
107.0492 6400.5 2
107.0729 29997.5 12
108.0443 4485.7 1
109.0648 28102.3 12
116.0495 23500.2 10
117.0573 33907.8 14
118.0651 80709.7 34
119.0366 172623.1 73
120.0444 101763.2 43
121.0519 3085.5 1
121.0648 37658.7 16
123.0679 59514.1 25
126.0104 6516.4 2
128.0495 6570.8 2
130.0288 30979 13
130.0652 6684.3 2
131.0603 4375.1 1
132.0444 352113.9 150
133.0522 807654.6 346
134.06 205359.3 87
135.0439 3455.5 1
135.0679 13820.4 5
137.0595 5194.1 2
138.0105 12562.2 5
139.0056 8819.5 3
139.0184 3703.5 1
143.0605 5827.5 2
144.0445 8801 3
144.0805 6873.4 2
146.06 81028.9 34
148.0394 11827.1 5
149.0472 1045654.4 447
151.0181 4288 1
151.0628 17936.9 7
156.0444 7729.6 3
159.0553 8894 3
161.0469 4705.6 2
162.055 311164.2 133
163.0628 2331767.2 999
164.0705 281847.2 120
166.0864 13771.6 5
174.055 4366.7 1
178.0495 6433 2
179.0577 29866.6 12
180.0214 5646.7 2
188.0708 6064.4 2
193.0167 7508.2 3
194.0813 17045.3 7
204.0814 3613.3 1
207.979 9183.7 3
218.084 27841.6 11
219.0916 7552.8 3
232.0758 14016.8 6
232.0873 4653.2 1
233.0948 9739.1 4
234.0778 3332.1 1
241.0524 7658.1 3
253.0527 44303.1 18
261.0897 52598.6 22
267.0563 6645.6 2
268.0635 10560.6 4
281.0475 9097.1 3
296.0586 83917.5 35
324.0529 4912.6 2
//
