ACCESSION: MSBNK-LCSB-LU083106
RECORD_TITLE: Diniconazole; 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 831
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10020
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10019
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Diniconazole
CH$NAME: (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17Cl2N3O
CH$EXACT_MASS: 325.0749
CH$SMILES: CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1
CH$IUPAC: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
CH$LINK: CAS
70217-36-6
CH$LINK: CHEBI
83909
CH$LINK: KEGG
C18720
CH$LINK: PUBCHEM
CID:6436605
CH$LINK: INCHIKEY
FBOUIAKEJMZPQG-AWNIVKPZSA-N
CH$LINK: CHEMSPIDER
4941232
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.160 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18901407.75
MS$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$SPLASH: splash10-00di-9100000000-0507f3633f8d5484b112
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 1.06
55.0543 C4H7+ 1 55.0542 0.95
57.0699 C4H9+ 1 57.0699 -0.2
59.0491 C3H7O+ 2 59.0491 -1.43
69.0698 C5H9+ 1 69.0699 -0.66
70.0399 C2H4N3+ 1 70.04 -1.12
84.9839 C4H2Cl+ 1 84.984 -0.09
89.0385 C7H5+ 1 89.0386 -0.67
91.0542 C7H7+ 1 91.0542 0.05
98.9996 C5H4Cl+ 1 98.9996 -0.4
102.0464 C8H6+ 1 102.0464 0.17
108.9841 C6H2Cl+ 1 108.984 0.95
115.0542 C9H7+ 2 115.0542 -0.6
116.062 C9H8+ 2 116.0621 -0.75
122.9996 C7H4Cl+ 1 122.9996 -0.39
124.0074 C7H5Cl+ 2 124.0074 -0.42
125.0152 C7H6Cl+ 2 125.0153 -0.09
126.0465 C10H6+ 2 126.0464 0.42
128.0619 C10H8+ 2 128.0621 -1.32
129.0447 C8H5N2+ 2 129.0447 -0.3
129.0697 C10H9+ 2 129.0699 -1.06
131.0492 C9H7O+ 3 131.0491 0.11
132.9604 C5H3Cl2+ 1 132.9606 -1.77
136.0074 C8H5Cl+ 2 136.0074 -0.04
137.0153 C8H6Cl+ 2 137.0153 -0.02
141.0698 C11H9+ 2 141.0699 -0.76
143.0855 C11H11+ 1 143.0855 -0.19
144.9604 C6H3Cl2+ 1 144.9606 -1.54
145.0647 C10H9O+ 3 145.0648 -0.41
149.015 C9H6Cl+ 2 149.0153 -1.79
150.0231 C9H7Cl+ 2 150.0231 -0.13
152.0621 C12H8+ 2 152.0621 0.46
153.0699 C12H9+ 2 153.0699 -0.13
154.0776 C12H10+ 2 154.0777 -0.41
155.0602 C10H7N2+ 3 155.0604 -1.34
158.0723 C11H10O+ 3 158.0726 -2.21
158.9762 C7H5Cl2+ 2 158.9763 -0.34
162.0229 C10H7Cl+ 2 162.0231 -0.9
162.9712 C6H5Cl2O+ 3 162.9712 -0.13
163.0057 C8H4ClN2+ 3 163.0058 -0.56
165.01 C9H6ClO+ 4 165.0102 -0.97
169.1014 C13H13+ 1 169.1012 1.19
172.0877 C12H12O+ 3 172.0883 -3.08
172.9556 C7H3Cl2O+ 2 172.9555 0.55
172.9668 C6H3Cl2N2+ 2 172.9668 0.18
175.0308 C11H8Cl+ 2 175.0309 -0.47
176.0389 C11H9Cl+ 2 176.0387 1.11
182.0714 C11H8N3+ 3 182.0713 0.6
182.9762 C9H5Cl2+ 2 182.9763 -0.29
189.0465 C12H10Cl+ 2 189.0466 -0.44
208.9917 C11H7Cl2+ 2 208.9919 -0.99
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
53.0022 18612.2 1
55.0543 14218.7 1
57.0699 94861.7 8
59.0491 13811.3 1
69.0698 86525.1 7
70.0399 10812449 999
84.9839 13057.6 1
89.0385 48024.7 4
91.0542 19640.6 1
98.9996 48522.7 4
102.0464 60844.9 5
108.9841 30873.8 2
115.0542 53508.8 4
116.062 15816.1 1
122.9996 199917.4 18
124.0074 59633.5 5
125.0152 13598.1 1
126.0465 15650.8 1
128.0619 37377.9 3
129.0447 19748.4 1
129.0697 38886.9 3
131.0492 22456.5 2
132.9604 20952.5 1
136.0074 73127 6
137.0153 32382.2 2
141.0698 106377 9
143.0855 12021 1
144.9604 14791.7 1
145.0647 26582.4 2
149.015 21149.7 1
150.0231 11449.5 1
152.0621 19662.7 1
153.0699 65633.8 6
154.0776 97268.8 8
155.0602 33177 3
158.0723 13762.1 1
158.9762 640147.9 59
162.0229 64352.1 5
162.9712 15688.7 1
163.0057 13052.4 1
165.01 39385.7 3
169.1014 20602 1
172.0877 14756.5 1
172.9556 38688.9 3
172.9668 90649.2 8
175.0308 30980.4 2
176.0389 17032.7 1
182.0714 10900.3 1
182.9762 27688.1 2
189.0465 51867 4
208.9917 12140.5 1
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