MassBank Record: AC000643



 Zeranol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000643
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zeranol CH$NAME: zearanol CH$NAME: (7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one CH$COMPOUND_CLASS: Synthetic nonsteroidal estrogen; Fungal metabolite related CH$FORMULA: C18H26O5 CH$EXACT_MASS: 322.17803 CH$SMILES: C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O CH$IUPAC: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 CH$LINK: INCHIKEY DWTTZBARDOXEAM-GXTWGEPZSA-N CH$LINK: CAS 26538-44-3 CH$LINK: PUBCHEM CID:2999413 CH$LINK: CHEMSPIDER 2271133 CH$LINK: COMPTOX DTXSID4022315
AC$INSTRUMENT: Q-Exactive Orbitrap 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$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.25 AC$CHROMATOGRAPHY: NAPS_RTI 972 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 305.176 MS$FOCUSED_ION: PRECURSOR_M/Z 305.1742 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0a4i-0019000000-b8a86e1405c06f883496 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 123.0446 C7H7O2+ 4.42 167.034 C8H7O4+ 0.74 277.1797 C17H25O3+ -0.48 287.1652 C18H23O3+ 3.55 305.176 C18H25O4+ 4.12 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 123.0441 313197.0 37 167.0339 514156.84375 62 277.1798 304908.625 36 287.1642 1231784.625 151 305.1747 8051995.5 999 //

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