ACCESSION: MSBNK-LCSB-LU058002
RECORD_TITLE: Prochloraz; 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 580
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9674
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9673
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Prochloraz
CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H16Cl3N3O2
CH$EXACT_MASS: 375.0308
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
CH$LINK: CAS
7789-20-0
CH$LINK: CHEBI
8434
CH$LINK: KEGG
C11182
CH$LINK: PUBCHEM
CID:73665
CH$LINK: INCHIKEY
TVLSRXXIMLFWEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66316
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10343549.625
MS$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$SPLASH: splash10-05fr-9045000000-905155b1ba1c26220914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 1.02
56.0495 C3H6N+ 1 56.0495 1.12
60.0444 C2H6NO+ 1 60.0444 -0.41
70.0287 C3H4NO+ 2 70.0287 -0.52
70.0651 C4H8N+ 1 70.0651 -0.31
74.06 C3H8NO+ 2 74.06 -0.4
85.0886 C5H11N+ 1 85.0886 -0.23
165.0712 C13H9+ 1 165.0699 7.89
174.9714 C7H5Cl2O+ 4 174.9712 1.27
194.9169 C6H2Cl3O+ 2 194.9166 1.52
201.9821 C8H6Cl2NO+ 4 201.9821 0.18
222.9478 C8H6Cl3O+ 3 222.9479 -0.11
237.9588 C8H7Cl3NO+ 3 237.9588 -0.05
239.9743 C8H9Cl3NO+ 4 239.9744 -0.44
245.0372 C8H16Cl3N2+ 5 245.0374 -0.72
265.9537 C9H7Cl3NO2+ 3 265.9537 0.15
280.0063 C11H13Cl3NO+ 4 280.0057 2.21
283.9638 C15H4Cl2NO+ 2 283.9664 -9.39
297.9803 C13H9Cl3N2+ 1 297.9826 -7.6
308.0007 C12H13Cl3NO2+ 2 308.0006 0.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0022 2239.9 11
56.0495 3699.7 19
60.0444 8423.2 44
70.0287 157676.2 839
70.0651 71249.9 379
74.06 5944.4 31
85.0886 44858.3 238
165.0712 2075.2 11
174.9714 6511.7 34
194.9169 8206.6 43
201.9821 15688.8 83
222.9478 19215.6 102
237.9588 7122.3 37
239.9743 10905.3 58
245.0372 6763.9 36
265.9537 49404.9 263
280.0063 20844.3 111
283.9638 2528.9 13
297.9803 4646.9 24
308.0007 187592.1 999
//
