MassBank Record: FFF00234



 Estrone; LC-APPI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00234
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:40 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 0.820867 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$NUM_PEAK: 231 PK$PEAK: m/z int. rel.int. 38.500000 1350.500000 1 41.138462 35113.000000 2 41.599998 5402.000000 1 41.962501 10804.000000 1 43.035700 665796.500000 30 43.850000 2701.000000 1 44.350000 5402.000000 1 45.175000 10804.000000 1 46.799999 1350.500000 1 51.099998 1350.500000 1 51.299999 1350.500000 1 52.500000 2701.000000 1 52.971428 18907.000000 1 53.433334 8103.000000 1 53.799999 4051.500000 1 55.063107 278203.000000 13 55.599998 5402.000000 1 55.900000 4051.500000 1 56.299999 1350.500000 1 57.155000 27010.000000 1 57.700001 1350.500000 1 58.150000 5402.000000 1 58.766668 8103.000000 1 59.400002 5402.000000 1 61.000000 1350.500000 1 63.000000 1350.500000 1 63.650000 2701.000000 1 64.400002 2701.000000 1 64.900002 17556.500000 1 65.099998 16206.000000 1 67.115758 1139822.000000 52 69.109460 399748.000000 18 71.099835 1632754.500000 74 72.199997 4051.500000 1 72.450001 2701.000000 1 72.800003 1350.500000 1 73.099998 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