ACCESSION: MSBNK-LCSB-LU041106
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 90; 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 411
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9670
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9668
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Penconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H15Cl2N3
CH$EXACT_MASS: 283.0643
CH$SMILES: CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
CH$LINK: CAS
6806-56-0
CH$LINK: CHEBI
83993
CH$LINK: KEGG
C18801
CH$LINK: PUBCHEM
CID:91693
CH$LINK: INCHIKEY
WKBPZYKAUNRMKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82796
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 18.602 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 112326890.5938
MS$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$SPLASH: splash10-08mi-9300000000-fc2ce049e375b7b71639
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 ClH4N+ 1 53.0027 -8
55.0543 C4H7+ 1 55.0542 0.66
56.0496 C3H6N+ 1 56.0495 1.46
57.0699 C4H9+ 1 57.0699 0.74
58.0652 C3H8N+ 1 58.0651 0.66
59.073 C3H9N+ 1 59.073 0.48
60.0808 C3H10N+ 1 60.0808 0.44
69.0699 C5H9+ 1 69.0699 0.24
70.04 C2H4N3+ 1 70.04 0.1
71.0855 C5H11+ 1 71.0855 0.27
72.984 C3H2Cl+ 1 72.984 0.1
75.0229 C6H3+ 1 75.0229 0.23
77.0387 C6H5+ 1 77.0386 1.49
85.101 C6H13+ 1 85.1012 -2.51
89.0386 C7H5+ 1 89.0386 0.14
91.0543 C7H7+ 1 91.0542 0.68
98.9996 C5H4Cl+ 1 98.9996 0.42
101.0386 C8H5+ 1 101.0386 0.71
102.0464 C8H6+ 1 102.0464 0.44
114.1277 C7H16N+ 1 114.1277 -0.27
119.0492 C5H10ClN+ 2 119.0496 -3.56
122.9997 C7H4Cl+ 1 122.9996 0.41
124.0075 C7H5Cl+ 1 124.0074 0.92
129.0448 C8H5N2+ 2 129.0447 0.28
132.9607 C5H3Cl2+ 1 132.9606 0.51
137.0153 C8H6Cl+ 2 137.0153 0.52
138.0232 C8H7Cl+ 2 138.0231 0.54
158.9764 C7H5Cl2+ 2 158.9763 0.63
172.9923 C8H7Cl2+ 2 172.9919 2.13
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0023 501388.3 41
55.0543 241198.9 20
56.0496 24129.1 2
57.0699 2602366 216
58.0652 2169314.8 180
59.073 112058.5 9
60.0808 12024347 999
69.0699 45605.3 3
70.04 7241224.5 601
71.0855 203930.9 16
72.984 46380.1 3
75.0229 18059.6 1
77.0387 14338.8 1
85.101 20426.1 1
89.0386 385960.8 32
91.0543 48699.9 4
98.9996 341714.4 28
101.0386 23728.7 1
102.0464 405224.2 33
114.1277 19729 1
119.0492 87250.6 7
122.9997 1608714.6 133
124.0075 522995.6 43
129.0448 155189.7 12
132.9607 214966.6 17
137.0153 199344.8 16
138.0232 41131.8 3
158.9764 5830950.5 484
172.9923 36024.9 2
//
