ACCESSION: MSBNK-LCSB-LU058005
RECORD_TITLE: Prochloraz; LC-ESI-QFT; MS2; CE: 75; 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 9617
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9615
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11298815.5
MS$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$SPLASH: splash10-05fr-9520000000-d5f395cb4ba20b2d13d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.53
56.0495 C3H6N+ 1 56.0495 0.64
57.0574 C3H7N+ 1 57.0573 1.12
60.0445 C2H6NO+ 1 60.0444 2.13
70.0287 C3H4NO+ 2 70.0287 -0.09
70.0651 C4H8N+ 1 70.0651 -0.31
123.0242 C10H3+ 1 123.0229 10.53
132.9607 C5H3Cl2+ 1 132.9606 0.26
142.9451 C6HCl2+ 1 142.945 1.16
158.9765 C7H5Cl2+ 2 158.9763 1.25
160.9556 C6H3Cl2O+ 3 160.9555 0.47
161.9633 C6H4Cl2O+ 3 161.9634 -0.55
166.9217 C5H2Cl3+ 1 166.9217 0.08
178.9218 C6H2Cl3+ 1 178.9217 0.94
179.9298 C6H3Cl3+ 1 179.9295 1.72
194.917 C6H2Cl3O+ 2 194.9166 2.38
196.9326 C6H4Cl3O+ 2 196.9322 1.94
206.928 C6H2Cl3N2+ 1 206.9278 1.04
222.9488 C8H6Cl3O+ 3 222.9479 4.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0023 3732.1 70
56.0495 22822 428
57.0574 2141.5 40
60.0445 1656.7 31
70.0287 53180 999
70.0651 43340.6 814
123.0242 4984.1 93
132.9607 11216.6 210
142.9451 3910.2 73
158.9765 6227.2 116
160.9556 5383.3 101
161.9633 12946 243
166.9217 19729.1 370
178.9218 5819 109
179.9298 4157.1 78
194.917 6601.8 124
196.9326 2679 50
206.928 26445.4 496
222.9488 2061.8 38
//
