ACCESSION: MSBNK-Eawag-EQ01137408
RECORD_TITLE: Ipconazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-eb500e6d8085b6a39595
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 1.11
  65.0386 C5H5+ 1 65.0386 0.3
  67.0539 C5H7+ 1 67.0542 -4.46
  70.04 C2H4N3+ 1 70.04 -0.16
  72.9839 C3H2Cl+ 1 72.984 -0.97
  89.0386 C7H5+ 1 89.0386 0.48
  90.0464 C7H6+ 1 90.0464 -0.25
  98.9995 C5H4Cl+ 1 98.9996 -0.74
  115.0544 C9H7+ 1 115.0542 1.59
  125.0153 C7H6Cl+ 1 125.0153 0.35
  128.0622 C10H8+ 1 128.0621 1.3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.023 4990914.5 23
  65.0386 2836995.8 13
  67.0539 1168772.4 5
  70.04 212924320 999
  72.9839 2307669.5 10
  89.0386 20083336 94
  90.0464 8274402.5 38
  98.9995 13787885 64
  115.0544 4028586.2 18
  125.0153 13526037 63
  128.0622 2588791.2 12
//