ACCESSION: MSBNK-LCSB-LU064606
RECORD_TITLE: Econazole; 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 646
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8721
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8717
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Econazole
CH$NAME: 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15Cl3N2O
CH$EXACT_MASS: 380.0250
CH$SMILES: ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
CH$LINK: CAS
1069-66-5
CH$LINK: CHEBI
82873
CH$LINK: KEGG
C08068
CH$LINK: PUBCHEM
CID:3198
CH$LINK: INCHIKEY
LEZWWPYKPKIXLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3086
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.818 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 381.0323
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14797981.625
MS$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$SPLASH: splash10-004i-5900000000-b7fb86a4ffe4720372cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0149 C5H2+ 1 62.0151 -2.76
63.0229 C5H3+ 1 63.0229 -1.03
65.0385 C5H5+ 1 65.0386 -0.84
66.0463 C5H6+ 1 66.0464 -1
69.0447 C3H5N2+ 1 69.0447 -0.91
72.9839 C3H2Cl+ 1 72.984 -1.28
74.9995 C3H4Cl+ 1 74.9996 -0.92
79.0542 C6H7+ 1 79.0542 -0.4
81.0447 C4H5N2+ 1 81.0447 -0.57
82.0525 C4H6N2+ 1 82.0525 -0.61
89.0385 C7H5+ 1 89.0386 -0.62
90.0464 C7H6+ 1 90.0464 -0.43
91.0543 C7H7+ 1 91.0542 1.19
94.0412 C6H6O+ 2 94.0413 -1.21
98.9996 C5H4Cl+ 1 98.9996 -0.53
102.0463 C8H6+ 1 102.0464 -1.16
125.0152 C7H6Cl+ 2 125.0153 -0.81
136.007 C8H5Cl+ 2 136.0074 -2.99
137.015 C8H6Cl+ 2 137.0153 -1.72
158.9766 C7H5Cl2+ 2 158.9763 1.72
178.0776 C14H10+ 1 178.0777 -0.72
212.0386 C14H9Cl+ 2 212.0387 -0.45
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
62.0149 28064.3 2
63.0229 332561 24
65.0385 126425.4 9
66.0463 149549.8 11
69.0447 532299.5 39
72.9839 136019.1 10
74.9995 78953.1 5
79.0542 30904.6 2
81.0447 131829.9 9
82.0525 72432.2 5
89.0385 3969592.5 295
90.0464 903332.1 67
91.0543 23228.8 1
94.0412 17837.9 1
98.9996 1874995.9 139
102.0463 19448.6 1
125.0152 13440977 999
136.007 23080.3 1
137.015 30184.8 2
158.9766 19481.9 1
178.0776 54641.4 4
212.0386 14844 1
//
