MassBank Record: FFF00115



 alpha-Estradiol; 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: FFF00115
RECORD_TITLE: alpha-Estradiol; LC-APPI-QQ; MS2; CE:20 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 255.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 255.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a4i-0970000000-cf4be37d2cc0675c8ee4 PK$NUM_PEAK: 220 PK$PEAK: m/z int. rel.int. 38.799999 1350.500000 1 39.200001 1350.500000 1 41.049999 2701.000000 1 41.350000 2701.000000 1 43.000000 1350.500000 1 52.799999 1350.500000 1 53.000000 1350.500000 1 53.400002 1350.500000 1 55.068182 29711.000000 1 55.700001 2701.000000 1 56.549999 2701.000000 1 56.799999 2701.000000 1 57.299999 2701.000000 1 61.799999 1350.500000 1 64.300003 1350.500000 1 64.500000 1350.500000 1 64.699997 4051.500000 1 65.000000 10804.000000 1 65.500000 1350.500000 1 67.094513 442964.000000 3 67.912501 10804.000000 1 69.071079 551004.000000 4 70.400002 2701.000000 1 71.000000 5402.000000 1 74.900002 4051.500000 1 76.599998 2701.000000 1 76.866669 8103.000000 1 77.300001 12154.500000 1 78.000000 2701.000000 1 78.199997 1350.500000 1 79.089285 37814.000000 1 79.599998 2701.000000 1 81.101953 691456.000000 5 82.930001 27010.000000 1 83.333336 16206.000000 1 84.800003 1350.500000 1 89.099998 1350.500000 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