MassBank Record: FFF00235



 Estrone; LC-APPI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00235
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:30 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$FOCUSED_ION: BASE_PEAK 159.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 271.100000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a59-0920000000-30ccf4bfc13bdb6449be PK$NUM_PEAK: 227 PK$PEAK: m/z int. rel.int. 39.000000 2701.000000 1 40.500000 1350.500000 1 40.940000 6752.500000 1 41.299999 1350.500000 1 41.500000 2701.000000 1 43.048387 251193.000000 7 43.799999 1350.500000 1 44.200001 1350.500000 1 44.599998 1350.500000 1 44.900002 2701.000000 1 45.400002 1350.500000 1 51.299999 1350.500000 1 51.500000 1350.500000 1 51.900002 1350.500000 1 53.099998 2701.000000 1 54.099998 1350.500000 1 54.500000 6752.500000 1 55.154838 83731.000000 2 55.800001 4051.500000 1 56.299999 1350.500000 1 56.950000 10804.000000 1 57.299999 8103.000000 1 58.000000 1350.500000 1 58.400002 2701.000000 1 59.000000 6752.500000 1 61.099998 1350.500000 1 62.900002 1350.500000 1 64.350002 2701.000000 1 64.649998 2701.000000 1 64.960001 6752.500000 1 65.649998 8103.000000 1 67.130814 464572.000000 13 69.077192 153957.000000 4 71.060604 1789412.500000 51 72.400002 1350.500000 1 73.250000 2701.000000 1 75.199997 2701.000000 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