MassBank Record: FFF00114



 alpha-Estradiol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00114
RECORD_TITLE: alpha-Estradiol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01, 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$NAME: alpha-Estradiol CH$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?/m1/s1 CH$LINK: CAS 57-91-0 CH$LINK: INCHIKEY VOXZDWNPVJITMN-AWDGRILASA-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$FOCUSED_ION: PRECURSOR_M/Z 255.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a4i-0900000000-1469937657767978eab0 PK$NUM_PEAK: 225 PK$PEAK: m/z int. rel.int. 41.000001 8103.000000 1 42.599998 4051.500000 1 43.076923 35113.000000 1 44.200001 1350.500000 1 44.900002 1350.500000 1 45.200001 1350.500000 1 51.200001 1350.500000 1 52.799999 2701.000000 1 53.400002 2701.000000 1 53.983334 8103.000000 1 55.028571 198523.500000 2 56.700001 9453.500000 1 57.325000 5402.000000 1 58.500000 1350.500000 1 58.799999 1350.500000 1 59.500000 1350.500000 1 63.350000 2701.000000 1 64.049999 2701.000000 1 64.400002 1350.500000 1 64.744445 12154.500000 1 65.300003 16206.000000 1 65.537499 10804.000000 1 65.800003 9453.500000 1 67.076417 2073017.500000 25 69.079487 1527415.500000 18 70.300003 2701.000000 1 70.599998 1350.500000 1 70.900002 4051.500000 1 71.300003 1350.500000 1 71.699997 1350.500000 1 74.300003 1350.500000 1 75.099998 1350.500000 1 75.900002 2701.000000 1 77.000000 14855.500000 1 77.900002 5402.000000 1 78.967876 260646.500000 3 81.048331 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