ACCESSION: MSBNK-LCSB-LU041105
RECORD_TITLE: Penconazole; 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 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 9666
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9664
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.602 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 32800301.28125
MS$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$SPLASH: splash10-0ab9-9500000000-0400557b67f6fb8e7e99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.79
55.0543 C4H7+ 1 55.0542 0.52
57.0699 C4H9+ 1 57.0699 0.4
58.0651 C3H8N+ 1 58.0651 0.13
59.073 C3H9N+ 1 59.073 0.8
60.0808 C3H10N+ 1 60.0808 -0.07
69.0699 C5H9+ 1 69.0699 -0.09
70.0399 C2H4N3+ 1 70.04 -0.56
71.0855 C5H11+ 1 71.0855 -0.59
72.984 C3H2Cl+ 1 72.984 0
75.0228 C6H3+ 1 75.0229 -1.8
85.1013 C6H13+ 1 85.1012 1.07
89.0385 C7H5+ 1 89.0386 -1.06
91.0543 C7H7+ 1 91.0542 1.1
98.9996 C5H4Cl+ 1 98.9996 -0.43
101.0388 C8H5+ 1 101.0386 1.92
102.0464 C8H6+ 1 102.0464 0.22
119.0493 C5H10ClN+ 2 119.0496 -2.6
122.9996 C7H4Cl+ 1 122.9996 -0.09
124.0074 C7H5Cl+ 2 124.0074 -0.06
129.0446 C8H5N2+ 2 129.0447 -0.79
132.9607 C5H3Cl2+ 1 132.9606 0.51
134.0963 C9H12N+ 1 134.0964 -0.68
137.0153 C8H6Cl+ 2 137.0153 0.41
138.0232 C8H7Cl+ 2 138.0231 0.87
158.9763 C7H5Cl2+ 2 158.9763 0.15
172.9921 C8H7Cl2+ 2 172.9919 0.72
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0022 123204.7 15
55.0543 48301 5
57.0699 1026614.4 125
58.0651 484293.1 59
59.073 30987 3
60.0808 4226036 515
69.0699 18451.9 2
70.0399 8185168 999
71.0855 185833.1 22
72.984 9824 1
75.0228 8197.2 1
85.1013 31722.3 3
89.0385 58992.7 7
91.0543 21827.7 2
98.9996 90845.9 11
101.0388 9344.4 1
102.0464 265335.7 32
119.0493 22383.8 2
122.9996 568278.7 69
124.0074 144131.5 17
129.0446 64047.2 7
132.9607 52141.7 6
134.0963 21227.5 2
137.0153 422599.4 51
138.0232 44950.4 5
158.9763 7474630 912
172.9921 177768.8 21
//