MassBank Record: MSBNK-Eawag-EQ01124103
ACCESSION: MSBNK-Eawag-EQ01124103
RECORD_TITLE: Etaconazole; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11241
CH$NAME: Etaconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15Cl2N3O2
CH$EXACT_MASS: 327.0541
CH$SMILES: CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
CH$IUPAC: InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
CH$LINK: CAS
7403-68-1
CH$LINK: CHEBI
4874
CH$LINK: KEGG
C11293
CH$LINK: PUBCHEM
CID:91673
CH$LINK: INCHIKEY
DWRKFAJEBUWTQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82776
AC$INSTRUMENT: Exploris 240 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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.806 min
MS$FOCUSED_ION: BASE_PEAK 328.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0614
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0a4i-4900000000-9430a2d97a3bab848d6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.53
55.0542 C4H7+ 1 55.0542 -0.23
70.04 C2H4N3+ 1 70.04 0.23
158.9762 C7H5Cl2+ 1 158.9763 -0.22
172.956 C7H3Cl2O+ 1 172.9555 2.73
186.9712 C8H5Cl2O+ 1 186.9712 0.18
190.9656 C7H5Cl2O2+ 2 190.9661 -2.83
204.9817 C8H7Cl2O2+ 1 204.9818 -0.36
245.0138 C11H11Cl2O2+ 1 245.0131 2.89
328.061 C14H16Cl2N3O2+ 1 328.0614 -1.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
53.0385 1102170.2 8
55.0542 68692936 502
70.04 5729172.5 41
158.9762 136496400 999
172.956 2034269.1 14
186.9712 7567205.5 55
190.9656 2545678.8 18
204.9817 7990921 58
245.0138 3090552 22
328.061 3664503.2 26
//