MassBank Record: AC000646



 Zeranol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000646
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 123.0448 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: splash10-0229-3900000000-a782f6a85bbfb31b2003 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 109.102 C8H13+ 7.41 123.0448 C7H7O2+ 6.05 137.0603 C8H9O2+ 4.32 149.0603 C9H9O2+ 3.97 161.0603 C10H9O2+ 3.68 163.0762 C10H11O2+ 5.15 175.0764 C11H11O2+ 5.94 177.055 C10H9O3+ 2.16 193.0504 C10H9O4+ 4.52 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 50.0538 127264.0390625 55 55.0553 220815.828125 97 56.5098 134989.734375 59 67.0553 620370.5 276 69.0275 168819.140625 74 69.071 177867.828125 78 79.0553 137552.421875 60 81.0707 697003.5 310 88.2654 154657.734375 68 109.1012 173578.171875 76 121.0661 176660.921875 77 123.0441 2237043.0 999 137.0597 163032.5625 71 149.0597 1005739.1875 448 161.0597 1288932.375 575 163.0754 303492.53125 134 175.0754 341563.625 151 177.0546 383830.59375 170 193.0495 241358.6875 106 243.4695 169959.21875 74 263.7126 165924.203125 73 //

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