MassBank Record: AC000645



 Zeranol; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000645
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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: splash10-0229-2901000000-52bcc08833d422a2f56c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0864 C7H11+ 9.04 123.0448 C7H7O2+ 6.05 137.0603 C8H9O2+ 4.32 149.0602 C9H9O2+ 3.3 161.0602 C10H9O2+ 3.05 163.0759 C10H11O2+ 3.31 165.0549 C9H9O3+ 1.71 167.0344 C8H7O4+ 3.14 175.0762 C11H11O2+ 4.8 177.0556 C10H9O3+ 5.55 189.0915 C12H13O2+ 2.58 191.071 C11H11O3+ 3.82 193.0504 C10H9O4+ 4.52 203.1072 C13H15O2+ 2.64 217.0861 C13H13O3+ 0.82 287.163 C18H23O3+ -4.12 305.1751 C18H25O4+ 1.17 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 53.8181 115879.515625 41 65.2495 104445.9453125 37 67.0553 135980.90625 49 68.5536 109935.0703125 39 69.7094 118461.6953125 42 71.1243 108991.4921875 39 71.5228 103809.1640625 37 75.7327 111299.9375 40 78.6133 106045.984375 38 81.0709 818082.25 301 81.4572 119120.546875 42 83.0864 112305.8359375 40 84.5362 102184.34375 36 95.0855 283879.90625 103 99.869 127213.109375 45 123.0441 2708644.0 999 137.0597 225397.578125 82 149.0597 1068726.875 393 151.0405 115971.84375 41 161.0597 739726.625 272 163.0754 1125227.125 414 165.0546 186810.625 67 167.0339 268259.8125 98 175.0754 577434.5 212 177.0546 271382.125 99 189.091 487346.09375 178 191.0703 221719.515625 80 193.0495 212062.578125 77 203.1067 131804.046875 47 217.0859 120508.328125 43 242.3231 119962.796875 43 287.1642 250642.765625 91 305.1747 1117410.75 411 //

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