ACCESSION: MSBNK-LCSB-LU037502
RECORD_TITLE: Pyraclostrobin; 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 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 9792
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 15373355.25
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-fbc56a4778e4311dc820
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0128 C2H3O2+ 1 59.0128 1.37
75.044 C3H7O2+ 2 75.0441 -0.7
77.0385 C6H5+ 1 77.0386 -1.28
91.0542 C7H7+ 1 91.0542 -0.84
104.0493 C7H6N+ 1 104.0495 -1.22
105.0572 C7H7N+ 1 105.0573 -0.81
106.0651 C7H8N+ 1 106.0651 -0.4
107.0729 C7H9N+ 1 107.073 -0.5
109.0648 C7H9O+ 3 109.0648 0.13
116.0494 C8H6N+ 1 116.0495 -1.02
117.0573 C8H7N+ 1 117.0573 0.13
118.0651 C8H8N+ 1 118.0651 -0.54
119.0365 C7H5NO+ 2 119.0366 -0.5
120.0444 C7H6NO+ 2 120.0444 -0.27
121.0646 C8H9O+ 3 121.0648 -1.58
125.0151 C7H6Cl+ 2 125.0153 -1.19
126.0105 C6H5ClN+ 3 126.0105 0.02
129.0572 C9H7N+ 1 129.0573 -0.49
130.0285 C8H4NO+ 3 130.0287 -2.04
132.0444 C8H6NO+ 2 132.0444 -0.12
133.0522 C8H7NO+ 2 133.0522 -0.21
134.06 C8H8NO+ 2 134.06 -0.3
135.0676 C8H9NO+ 3 135.0679 -2.19
137.0596 C8H9O2+ 3 137.0597 -0.96
138.0107 C7H5ClN+ 3 138.0105 1.54
140.0261 C7H7ClN+ 3 140.0262 -0.62
144.0442 C9H6NO+ 3 144.0444 -1.05
144.0806 C10H10N+ 2 144.0808 -1.22
146.06 C9H8NO+ 3 146.06 -0.27
149.0471 C8H7NO2+ 3 149.0471 -0.05
151.0627 C8H9NO2+ 3 151.0628 -0.22
156.0443 C10H6NO+ 3 156.0444 -0.38
159.0552 C9H7N2O+ 4 159.0553 -0.59
160.0757 C10H10NO+ 3 160.0757 0.37
162.055 C9H8NO2+ 3 162.055 0.27
163.0627 C9H9NO2+ 3 163.0628 -0.28
164.0705 C9H10NO2+ 3 164.0706 -0.72
166.0862 C9H12NO2+ 3 166.0863 -0.49
174.0549 C10H8NO2+ 3 174.055 -0.08
179.0577 C9H9NO3+ 3 179.0577 0.23
180.0211 C9H7ClNO+ 3 180.0211 0.26
185.0707 C11H9N2O+ 5 185.0709 -1.08
188.0705 C11H10NO2+ 3 188.0706 -0.8
193.0162 C9H6ClN2O+ 3 193.0163 -0.67
194.0812 C10H12NO3+ 3 194.0812 0.19
196.097 C10H14NO3+ 3 196.0968 1.02
202.0498 C11H8NO3+ 3 202.0499 -0.31
218.0834 C15H10N2+ 4 218.0838 -2.19
232.0869 C15H10N3+ 6 232.0869 -0.15
233.0944 C15H11N3+ 6 233.0947 -1.5
241.0528 C14H10ClN2+ 4 241.0527 0.58
253.0529 C15H10ClN2+ 4 253.0527 0.62
260.0817 C16H10N3O+ 6 260.0818 -0.42
261.0897 C16H11N3O+ 6 261.0897 0.13
268.0634 C15H11ClN3+ 5 268.0636 -0.61
281.0481 C16H10ClN2O+ 3 281.0476 1.88
296.0585 C16H11ClN3O+ 4 296.0585 -0.2
300.0654 C19H10NO3+ 2 300.0655 -0.52
324.0533 C17H11ClN3O2+ 2 324.0534 -0.34
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
59.0128 5258.6 2
75.044 25476.5 9
77.0385 4248.3 1
91.0542 11960.6 4
104.0493 22703.1 8
105.0572 6606.8 2
106.0651 21257.8 8
107.0729 8706.9 3
109.0648 15937.8 6
116.0494 3066.2 1
117.0573 7401.5 2
118.0651 87056.3 33
119.0365 33852 13
120.0444 7312 2
121.0646 3514.4 1
125.0151 3088.3 1
126.0105 10576.6 4
129.0572 3175.5 1
130.0285 7734.9 3
132.0444 129190.6 50
133.0522 95074.9 37
134.06 268633.5 104
135.0676 5830.8 2
137.0596 10976.4 4
138.0107 5528.6 2
140.0261 3061.5 1
144.0442 4083.6 1
144.0806 2840.2 1
146.06 55568.8 21
149.0471 500907.1 195
151.0627 9616.3 3
156.0443 4860 1
159.0552 13871.5 5
160.0757 3431 1
162.055 475750.8 185
163.0627 2558929.8 999
164.0705 1508310.6 588
166.0862 47174.8 18
174.0549 39434.7 15
179.0577 39506.6 15
180.0211 4896.3 1
185.0707 3269.6 1
188.0705 9367.5 3
193.0162 15162.4 5
194.0812 488350.8 190
196.097 8455.3 3
202.0498 3542.4 1
218.0834 5295.1 2
232.0869 3993.8 1
233.0944 4136.7 1
241.0528 9574 3
253.0529 22571.2 8
260.0817 4443.7 1
261.0897 55469.8 21
268.0634 8185.9 3
281.0481 13019.3 5
296.0585 391394.1 152
300.0654 5746.5 2
324.0533 55028.8 21
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