MassBank Record: FFF00242



 Estrone; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00242
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+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$FOCUSED_ION: BASE_PEAK 253.300003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0udi-0490000000-e24058dbddc189f03bea PK$NUM_PEAK: 199 PK$PEAK: m/z int. rel.int. 31.900000 1350.500000 1 38.400002 2701.000000 1 41.000000 1350.500000 1 43.099998 1350.500000 1 43.299999 1350.500000 1 55.299999 2701.000000 1 56.900002 1350.500000 1 64.300003 1350.500000 1 65.199997 1350.500000 1 66.000000 1350.500000 1 66.400002 1350.500000 1 66.599998 1350.500000 1 67.020835 32412.000000 1 68.950001 8103.000000 1 69.400002 2701.000000 1 71.300003 1350.500000 1 72.900002 1350.500000 1 77.099998 2701.000000 1 77.900002 2701.000000 1 79.034616 70226.000000 2 81.095492 1138471.500000 24 81.975000 5402.000000 1 82.400002 1350.500000 1 83.039999 6752.500000 1 83.350002 8103.000000 1 85.000000 1350.500000 1 90.199997 1350.500000 1 90.800003 13505.000000 1 93.109268 553705.000000 12 95.082400 168812.500000 4 97.300003 1350.500000 1 98.850002 2701.000000 1 102.199997 1350.500000 1 102.800001 4051.500000 1 103.149998 2701.000000 1 103.699997 1350.500000 1 104.199997 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