MassBank Record: AC000644



 Zeranol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000644
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 305.1761 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-1927000000-02b48a603edeb434fed5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 87.0447 C4H7O2+ 7.4 95.0864 C7H11+ 9.04 109.102 C8H13+ 7.41 123.0447 C7H7O2+ 5.23 123.1174 C9H15+ 4.52 149.0606 C9H9O2+ 5.98 161.0597 C10H9O2+ -0.05 163.0762 C10H11O2+ 5.15 167.0341 C8H7O4+ 1.34 175.076 C11H11O2+ 3.66 177.0551 C10H9O3+ 2.72 177.0908 C11H13O2+ -1.2 189.0922 C12H13O2+ 6.28 203.1054 C13H15O2+ -6.22 207.0666 C11H11O4+ 6.86 269.1548 C18H21O2+ 4.38 287.1649 C18H23O3+ 2.5 305.1761 C18H25O4+ 4.44 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 81.0708 223056.3125 58 87.0441 121426.7421875 31 95.0855 168812.71875 44 109.1012 253648.28125 66 123.0441 1397105.0 371 123.1168 237528.484375 62 149.0597 725414.5 192 161.0597 145908.65625 37 163.0754 728116.75 193 167.0339 243058.703125 63 175.0754 229229.53125 60 177.0546 203617.359375 53 177.091 142935.5 37 189.091 238131.796875 62 203.1067 120743.1171875 31 207.0652 151948.4375 39 269.1536 262269.5625 68 278.1742 127477.0 33 287.1642 840953.5625 223 305.1747 3746766.5 999 //

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