MassBank Record: FFF00171



 Ethinyl estradiol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00171
RECORD_TITLE: Ethinyl estradiol; LC-APPI-QQ; MS2; CE:10 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 279.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 279.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-004i-0190000000-43a12d567b4cf1dd7923 PK$NUM_PEAK: 229 PK$PEAK: m/z int. rel.int. 55.299999 1350.500000 1 55.700001 1350.500000 1 56.799999 1350.500000 1 57.500000 1350.500000 1 67.400002 2701.000000 1 68.400002 1350.500000 1 69.300003 2701.000000 1 69.500000 2701.000000 1 71.000000 1350.500000 1 71.199997 1350.500000 1 73.000000 2701.000000 1 78.400002 1350.500000 1 78.937500 10804.000000 1 79.400002 2701.000000 1 79.699997 2701.000000 1 80.199997 1350.500000 1 80.885716 56721.000000 1 82.000000 2701.000000 1 82.500000 1350.500000 1 83.000000 13505.000000 1 84.000000 1350.500000 1 85.300003 1350.500000 1 85.500000 1350.500000 1 87.099998 1350.500000 1 89.800003 1350.500000 1 90.400002 2701.000000 1 91.111538 35113.000000 1 91.800001 4051.500000 1 92.199997 1350.500000 1 93.052830 143153.000000 1 93.699997 2701.000000 1 95.028467 185018.500000 2 96.099998 1350.500000 1 96.800003 2701.000000 1 97.000000 4051.500000 1 97.199997 8103.000000 1 103.900002 4051.500000 1 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