ACCESSION: MSBNK-PFOS_research_group-FFF00277
RECORD_TITLE: beta-Estradiol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+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$NAME: beta-Estradiol
CH$COMPOUND_CLASS: Natural Product; Steroid hormone
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.17763
CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
CH$LINK: CAS 50-28-2
CH$LINK: LIPIDBANK SST0013
CH$LINK: INCHIKEY VOXZDWNPVJITMN-LESVLKBLSA-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$FOCUSED_ION: BASE_PEAK 255.300003
MS$FOCUSED_ION: PRECURSOR_M/Z 255.000000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+

PK$SPLASH: splash10-0a4i-0090000000-d7f59e95b455ecd50120
PK$NUM_PEAK: 145
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//