ACCESSION: MSBNK-PFOS_research_group-FFF00234
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2011.04.05, 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$NAME: Estrone
CH$COMPOUND_CLASS: Natural Product; Steroid hormone
CH$FORMULA: C18H22O2
CH$EXACT_MASS: 270.16198
CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
CH$LINK: CAS
53-16-7
CH$LINK: LIPIDBANK
SST0015
CH$LINK: INCHIKEY
DNXHEGUUPJUMQT-UHFFFAOYSA-N
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 133.100006
MS$FOCUSED_ION: PRECURSOR_M/Z 271.100000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a59-1900000000-dfa84a8ec1429be3774a
PK$NUM_PEAK: 231
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//
