ACCESSION: MSBNK-UFZ-WANA308613D9F1PH
RECORD_TITLE: Ciclopirox; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a4i-1190000000-430d19360cacf56cdd31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.26
  55.0541 C4H7+ 1 55.0542 -1.66
  79.0545 C6H7+ 1 79.0542 3.64
  80.0498 C5H6N+ 1 80.0495 3.84
  81.0702 C6H9+ 1 81.0699 3.87
  82.0654 C5H8N+ 1 82.0651 3.6
  83.0858 C6H11+ 1 83.0855 3.72
  94.0656 C6H8N+ 1 94.0651 4.9
  105.0703 C8H9+ 1 105.0699 3.79
  108.0447 C6H6NO+ 1 108.0444 3.14
  110.0603 C6H8NO+ 1 110.06 2.59
  123.0683 C7H9NO+ 1 123.0679 3.79
  136.0763 C8H10NO+ 1 136.0757 4.14
  148.0764 C9H10NO+ 1 148.0757 4.47
  149.084 C9H11NO+ 1 149.0835 3.52
  150.0919 C9H12NO+ 1 150.0913 4
  162.092 C10H12NO+ 1 162.0913 4.37
  162.1284 C11H16N+ 1 162.1277 4.22
  208.134 C12H18NO2+ 1 208.1332 3.92
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 4165.9 11
  55.0541 2262.5 6
  79.0545 1571.5 4
  80.0498 4126 11
  81.0702 13918.6 39
  82.0654 4522.8 12
  83.0858 1522.1 4
  94.0656 9138.4 25
  105.0703 2760.7 7
  108.0447 2327.9 6
  110.0603 1467.6 4
  123.0683 10397.4 29
  136.0763 14499.1 41
  148.0764 2454 6
  149.084 1298.1 3
  150.0919 1324.4 3
  162.092 4926.8 14
  162.1284 16928.7 48
  208.134 351434 999
//