ACCESSION: MSBNK-LCSB-LU037501
RECORD_TITLE: Pyraclostrobin; LC-ESI-QFT; MS2; CE: 15; 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 9842
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9840
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 19630446.25
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: splash10-0006-0910000000-6519ff999ab4402fbe5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0128 C2H3O2+ 1 59.0128 0.53
75.0439 C3H7O2+ 2 75.0441 -1.82
104.0493 C7H6N+ 1 104.0495 -1.51
118.0651 C8H8N+ 1 118.0651 -0.41
126.0103 C6H5ClN+ 3 126.0105 -1.86
132.0442 C8H6NO+ 3 132.0444 -1.62
134.0601 C8H8NO+ 2 134.06 0.38
149.0468 C8H7NO2+ 3 149.0471 -2.3
162.055 C9H8NO2+ 3 162.055 0.17
163.0628 C9H9NO2+ 3 163.0628 0.19
164.0706 C9H10NO2+ 3 164.0706 0.02
166.0865 C9H12NO2+ 3 166.0863 1.34
174.0549 C10H8NO2+ 3 174.055 -0.17
179.0577 C9H9NO3+ 3 179.0577 -0.03
185.0707 C11H9N2O+ 5 185.0709 -1.08
188.0705 C11H10NO2+ 3 188.0706 -0.72
193.0168 C9H6ClN2O+ 2 193.0163 2.25
194.0813 C10H12NO3+ 3 194.0812 0.66
196.0968 C10H14NO3+ 3 196.0968 -0.15
207.979 C12O4+ 2 207.9791 -0.57
253.0527 C15H10ClN2+ 4 253.0527 -0.11
261.0899 C16H11N3O+ 6 261.0897 1.07
281.0475 C16H10ClN2O+ 3 281.0476 -0.51
296.0587 C16H11ClN3O+ 4 296.0585 0.53
300.0653 C19H10NO3+ 2 300.0655 -0.73
324.0535 C17H11ClN3O2+ 2 324.0534 0.32
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
59.0128 6124.2 1
75.0439 3474.1 1
104.0493 4363.7 1
118.0651 21418.2 6
126.0103 7624.6 2
132.0442 21523.3 6
134.0601 56812.2 16
149.0468 21344.7 6
162.055 212108.5 61
163.0628 394137.3 114
164.0706 1004582.9 291
166.0865 15516.8 4
174.0549 6545.5 1
179.0577 8143.5 2
185.0707 5094.6 1
188.0705 6104.2 1
193.0168 4475.6 1
194.0813 3437079.2 999
196.0968 4978.2 1
207.979 11876 3
253.0527 6383.3 1
261.0899 4318.6 1
281.0475 12305.7 3
296.0587 701409.9 203
300.0653 7732.6 2
324.0535 125734.7 36
//
