MassBank Record: FFF00170



 Ethinyl estradiol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00170
RECORD_TITLE: Ethinyl estradiol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.04, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: Ethinyl estradiol CH$COMPOUND_CLASS: Non-Natural Product; Steroid hormone CH$FORMULA: C20H24O2 CH$EXACT_MASS: 296.17763 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1 CH$IUPAC: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 CH$LINK: CAS 57-63-6 CH$LINK: LIPIDBANK SST0068 CH$LINK: INCHIKEY BFPYWIDHMRZLRN-UHFFFAOYSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 279.200012 MS$FOCUSED_ION: PRECURSOR_M/Z 279.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-057i-0950000000-b6a1311474278c06f9b4 PK$NUM_PEAK: 245 PK$PEAK: m/z int. rel.int. 39.500000 1350.500000 1 40.799999 4051.500000 1 41.299999 4051.500000 1 42.700001 2701.000000 1 43.000000 4051.500000 1 43.200001 4051.500000 1 43.400002 1350.500000 1 47.200001 1350.500000 1 50.900002 4051.500000 1 51.099998 1350.500000 1 53.000000 1350.500000 1 53.299999 4051.500000 1 53.599998 1350.500000 1 54.325000 5402.000000 1 55.127143 94535.000000 2 55.799999 1350.500000 1 56.350000 2701.000000 1 56.900002 5402.000000 1 57.599998 2701.000000 1 62.000000 1350.500000 1 64.699997 1350.500000 1 65.000000 1350.500000 1 65.549999 5402.000000 1 66.936843 76978.500000 2 67.950001 2701.000000 1 69.104000 67525.000000 2 70.750000 2701.000000 1 71.099998 1350.500000 1 71.400002 2701.000000 1 76.000000 1350.500000 1 76.475000 5402.000000 1 77.000000 32412.000000 1 77.966667 8103.000000 1 79.096759 291708.000000 7 79.876472 22958.500000 1 81.119391 975061.000000 24 82.340001 6752.500000 1 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