ACCESSION: MSBNK-Eawag-EQ01137402
RECORD_TITLE: Ipconazole; LC-ESI-QFT; MS2; CE: 30%; 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 11374

CH$NAME: Ipconazole
CH$NAME: 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄ClN₃O
CH$EXACT_MASS: 333.1608
CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
CH$LINK: CAS 125225-28-7
CH$LINK: CHEBI 81770
CH$LINK: KEGG C18471
CH$LINK: PUBCHEM CID:86211
CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77765

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362
AC$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 12.632 min

MS$FOCUSED_ION: BASE_PEAK 334.1677
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
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$SPLASH: splash10-00e9-9005000000-81f8eb8089edd70c0f66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.48
  109.1011 C8H13+ 1 109.1012 -0.88
  125.0156 C7H6Cl+ 1 125.0153 2.79
  177.0461 C11H10Cl+ 1 177.0466 -2.39
  191.0619 C12H12Cl+ 1 191.0622 -1.66
  334.168 C18H25ClN3O+ 1 334.1681 -0.25
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0399 340552160 999
  109.1011 3576363 10
  125.0156 4191582.8 12
  177.0461 2000447.5 5
  191.0619 5414610 15
  334.168 197012080 577
//