ACCESSION: MSBNK-LCSB-LU083105
RECORD_TITLE: Diniconazole; 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 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 10044
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10043
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.160 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20460311.71875
MS$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$SPLASH: splash10-00di-9100000000-07d5a595082cb73fe68a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.2
55.0541 C4H7+ 1 55.0542 -1.69
57.0699 C4H9+ 1 57.0699 -0.26
59.0491 C3H7O+ 2 59.0491 -1.24
69.0698 C5H9+ 1 69.0699 -0.55
70.0399 C2H4N3+ 1 70.04 -1.23
87.0803 C5H11O+ 3 87.0804 -1.21
91.0544 C7H7+ 1 91.0542 1.56
98.9996 C5H4Cl+ 1 98.9996 -0.4
102.0465 C8H6+ 1 102.0464 0.61
115.0542 C9H7+ 2 115.0542 -0.53
122.9995 C7H4Cl+ 1 122.9996 -0.64
124.0073 C7H5Cl+ 2 124.0074 -0.67
125.0152 C7H6Cl+ 2 125.0153 -0.33
128.0619 C10H8+ 2 128.0621 -1.09
129.0697 C10H9+ 2 129.0699 -1.17
131.049 C9H7O+ 3 131.0491 -0.7
136.0074 C8H5Cl+ 2 136.0074 -0.38
137.0152 C8H6Cl+ 2 137.0153 -0.13
141.0699 C11H9+ 2 141.0699 0.1
143.0856 C11H11+ 1 143.0855 0.45
145.0647 C10H9O+ 3 145.0648 -0.93
149.0153 C9H6Cl+ 2 149.0153 0.26
150.0229 C9H7Cl+ 2 150.0231 -1.05
153.0698 C12H9+ 2 153.0699 -0.63
154.0775 C12H10+ 2 154.0777 -1.1
155.06 C10H7N2+ 3 155.0604 -2.42
158.0725 C11H10O+ 3 158.0726 -0.57
158.9762 C7H5Cl2+ 2 158.9763 -0.34
162.023 C10H7Cl+ 2 162.0231 -0.71
165.0099 C9H6ClO+ 4 165.0102 -1.34
169.1011 C13H13+ 1 169.1012 -0.62
170.9761 C8H5Cl2+ 2 170.9763 -1.14
172.0881 C12H12O+ 3 172.0883 -1.13
172.9555 C7H3Cl2O+ 2 172.9555 -0.16
172.9666 C6H3Cl2N2+ 2 172.9668 -1.15
172.9918 C8H7Cl2+ 2 172.9919 -0.65
175.0307 C11H8Cl+ 2 175.0309 -1
176.0387 C11H9Cl+ 2 176.0387 -0.28
179.0258 C10H8ClO+ 4 179.0258 0.16
182.071 C11H8N3+ 3 182.0713 -1.33
182.976 C9H5Cl2+ 2 182.9763 -1.37
189.0213 C10H6ClN2+ 3 189.0214 -0.33
189.0464 C12H10Cl+ 2 189.0466 -0.6
191.0242 C12H3N2O+ 4 191.024 0.84
193.0414 C11H10ClO+ 4 193.0415 -0.22
216.0324 C11H7ClN3+ 4 216.0323 0.31
217.0402 C11H8ClN3+ 4 217.0401 0.34
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
53.0022 21742.1 1
55.0541 16226.2 1
57.0699 127856.5 11
59.0491 13573.6 1
69.0698 120705.1 10
70.0399 11371230 999
87.0803 26745.1 2
91.0544 19524.6 1
98.9996 11649.3 1
102.0465 27149 2
115.0542 22264.1 1
122.9995 70719.8 6
124.0073 15826.9 1
125.0152 12211.3 1
128.0619 13616.5 1
129.0697 25197.2 2
131.049 15274.8 1
136.0074 53105.9 4
137.0152 38246.7 3
141.0699 61392 5
143.0856 15450.2 1
145.0647 30651.2 2
149.0153 12467.9 1
150.0229 22264.9 1
153.0698 28757.8 2
154.0775 61072.5 5
155.06 15285.1 1
158.0725 12350.2 1
158.9762 837595.6 73
162.023 63653.7 5
165.0099 35120.8 3
169.1011 46903.8 4
170.9761 35215.6 3
172.0881 16038.3 1
172.9555 122949.2 10
172.9666 79170.6 6
172.9918 12457.6 1
175.0307 26145.5 2
176.0387 47303.5 4
179.0258 13361.7 1
182.071 20903.7 1
182.976 24542.3 2
189.0213 16082 1
189.0464 98020.8 8
191.0242 17308.8 1
193.0414 19964.7 1
216.0324 12731.5 1
217.0402 21931.1 1
//