MassBank Record: FFF00236



 Estrone; LC-APPI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00236
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (2011.04.05, 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 271.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 271.100000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zmi-0590000000-43770d0099ef25b5849a PK$NUM_PEAK: 248 PK$PEAK: m/z int. rel.int. 39.000000 1350.500000 1 39.200001 1350.500000 1 40.950001 2701.000000 1 42.000000 1350.500000 1 43.000000 16206.000000 1 43.599998 2701.000000 1 51.299999 1350.500000 1 53.099998 2701.000000 1 53.299999 2701.000000 1 54.700001 2701.000000 1 55.099998 5402.000000 1 55.400002 1350.500000 1 56.799999 1350.500000 1 57.400002 1350.500000 1 57.599998 1350.500000 1 59.400002 1350.500000 1 65.099998 1350.500000 1 66.300003 1350.500000 1 66.500000 4051.500000 1 67.039999 54020.000000 1 67.599998 5402.000000 1 67.800003 1350.500000 1 68.300003 1350.500000 1 68.599998 2701.000000 1 68.860002 13505.000000 1 69.199997 8103.000000 1 69.925001 5402.000000 1 71.088823 459170.000000 8 73.400002 1350.500000 1 75.000000 1350.500000 1 76.400002 1350.500000 1 76.975000 5402.000000 1 77.450001 2701.000000 1 77.699997 1350.500000 1 77.900002 2701.000000 1 79.131250 64824.000000 1 79.760001 13505.000000 1 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