ACCESSION: MSBNK-PFOS_research_group-FFF00135
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+H]+
DATE: 2016.01.19 (Created 2011.03.01, 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$NAME: Estriol
CH$COMPOUND_CLASS: Natural Product; Steroid hormone
CH$FORMULA: C18H24O3
CH$EXACT_MASS: 288.17254
CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
CH$IUPAC: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
CH$LINK: CAS
50-27-1
CH$LINK: LIPIDBANK
SST0014
CH$LINK: INCHIKEY
PROQIPRRNZUXQM-SBZGPEHISA-N
AC$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$FOCUSED_ION: BASE_PEAK 253.100006
MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0udi-0390000000-abd5b314d818987d514c
PK$NUM_PEAK: 236
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//
