ACCESSION: MSBNK-UFZ-WANA308611C9CFPH
RECORD_TITLE: Ciclopirox; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ciclopirox
CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.125928784
CH$SMILES: CC1=CC(=O)N(O)C(=C1)C1CCCCC1
CH$IUPAC: InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
CH$LINK: CAS 29342-05-0
CH$LINK: CHEBI 453011
CH$LINK: KEGG D03488
CH$LINK: PUBCHEM CID:2749
CH$LINK: INCHIKEY SCKYRAXSEDYPSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2647
CH$LINK: COMPTOX DTXSID9048564

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.211 min

MS$FOCUSED_ION: BASE_PEAK 116.9863
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 714056.88
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 3.11.2

PK$SPLASH: splash10-0a4i-0090000000-1d7a49a854edde03ebd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.35
  81.07 C6H9+ 1 81.0699 1.61
  82.0652 C5H8N+ 1 82.0651 1.46
  94.0654 C6H8N+ 1 94.0651 2.63
  122.0605 C7H8NO+ 1 122.06 4.14
  123.0683 C7H9NO+ 1 123.0679 3.42
  136.0762 C8H10NO+ 1 136.0757 3.69
  162.1283 C11H16N+ 1 162.1277 3.65
  190.1234 C12H16NO+ 1 190.1226 3.95
  208.1339 C12H18NO2+ 1 208.1332 3.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0385 1141.7 2
  81.07 3590.7 7
  82.0652 1793.6 3
  94.0654 2227.5 4
  122.0605 2648.4 5
  123.0683 3462.8 7
  136.0762 2968.9 6
  162.1283 6128 13
  190.1234 1987.3 4
  208.1339 453868.4 999
//