ACCESSION: MSBNK-PFOS_research_group-FFF00273
RECORD_TITLE: beta-Estradiol; LC-APPI-QQ; MS2; CE:50 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 133.100006
MS$FOCUSED_ION: PRECURSOR_M/Z 255.000000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0536-3900000000-3edf063d452fb22804ba
PK$NUM_PEAK: 225
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//
