ACCESSION: MSBNK-PFOS_research_group-FFF00168
RECORD_TITLE: Ethinyl estradiol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.04.04, modified 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 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 159.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 279.300000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a59-1900000000-4295bfa21749b617dc4c
PK$NUM_PEAK: 250
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//
