ACCESSION: MSBNK-LCSB-LU083102
RECORD_TITLE: Diniconazole; LC-ESI-QFT; MS2; CE: 30; 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 10120
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10118
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 19081320.45312
MS$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$SPLASH: splash10-00b9-8009000000-16bf5be6367b3a18d694
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.2
69.0699 C5H9+ 1 69.0699 0.23
70.0399 C2H4N3+ 1 70.04 -0.79
87.0805 C5H11O+ 2 87.0804 0.45
97.0646 C6H9O+ 3 97.0648 -2
158.9762 C7H5Cl2+ 2 158.9763 -0.34
170.976 C8H5Cl2+ 2 170.9763 -1.4
172.9555 C7H3Cl2O+ 2 172.9555 -0.25
172.992 C8H7Cl2+ 2 172.9919 0.23
196.9922 C10H7Cl2+ 2 196.9919 1.41
200.9868 C9H7Cl2O+ 3 200.9868 -0.07
204.07 C13H13Cl+ 2 204.07 -0.13
211.0081 C11H9Cl2+ 3 211.0076 2.62
222.0804 C13H15ClO+ 4 222.0806 -0.97
225.9932 C9H6Cl2N3+ 3 225.9933 -0.48
239.039 C13H13Cl2+ 2 239.0389 0.42
252.009 C11H8Cl2N3+ 3 252.009 0.2
266.0246 C12H10Cl2N3+ 3 266.0246 0.03
268.0039 C11H8Cl2N3O+ 1 268.0039 -0.01
269.0119 C11H9Cl2N3O+ 1 269.0117 0.53
270.02 C11H10Cl2N3O+ 1 270.0195 1.73
308.0718 C15H16Cl2N3+ 1 308.0716 0.74
326.0822 C15H18Cl2N3O+ 1 326.0821 0.31
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0699 47324.8 5
69.0699 11893 1
70.0399 7831201.5 924
87.0805 34177.5 4
97.0646 8804.5 1
158.9762 242674.4 28
170.976 24957.3 2
172.9555 79221 9
172.992 21709.3 2
196.9922 15503.7 1
200.9868 10228.7 1
204.07 54368.5 6
211.0081 20551 2
222.0804 39965.4 4
225.9932 15433.9 1
239.039 66791.3 7
252.009 143627.8 16
266.0246 19393.1 2
268.0039 11257.2 1
269.0119 118368.3 13
270.02 36650.2 4
308.0718 123613.2 14
326.0822 8458722 999
//
