MassBank Record: FFF00274



 beta-Estradiol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00274
RECORD_TITLE: beta-Estradiol; LC-APPI-QQ; MS2; CE:40 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$NAME: beta-Estradiol CH$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?/m0/s1 CH$LINK: CAS 50-28-2 CH$LINK: LIPIDBANK SST0013 CH$LINK: INCHIKEY VOXZDWNPVJITMN-LESVLKBLSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820933 min
MS$FOCUSED_ION: BASE_PEAK 159.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 255.000000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a59-1900000000-a7064130d365667322a6 PK$NUM_PEAK: 213 PK$PEAK: m/z int. rel.int. 37.900002 1350.500000 1 40.799999 13505.000000 1 41.175000 32412.000000 1 41.650000 2701.000000 1 42.200001 4051.500000 1 43.131192 147204.500000 3 43.799999 1350.500000 1 45.000000 1350.500000 1 50.700001 1350.500000 1 51.000000 1350.500000 1 51.400002 1350.500000 1 52.500000 5402.000000 1 53.299999 9453.500000 1 55.078871 837310.000000 19 56.200001 1350.500000 1 56.400002 4051.500000 1 57.092593 36463.500000 1 58.300001 4051.500000 1 58.650000 8103.000000 1 59.099998 8103.000000 1 59.299999 4051.500000 1 59.500000 1350.500000 1 63.200001 2701.000000 1 63.500000 1350.500000 1 64.171427 9453.500000 1 64.930304 44566.500000 1 65.295651 62123.000000 1 67.110406 6826777.500000 155 69.087855 1378860.500000 31 70.199997 1350.500000 1 70.500000 4051.500000 1 71.350002 5402.000000 1 74.000000 1350.500000 1 74.900002 1350.500000 1 75.199997 1350.500000 1 75.599998 5402.000000 1 75.800003 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