MassBank Record: FFF00127



 Estriol; 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: FFF00127
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:40 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$NAME: Estriol CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H24O3 CH$EXACT_MASS: 288.17254 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1 CH$IUPAC: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 CH$LINK: CAS 50-27-1 CH$LINK: LIPIDBANK SST0014 CH$LINK: INCHIKEY PROQIPRRNZUXQM-SBZGPEHISA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 157.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 271.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a59-1900000000-39e69a65ed109c9a08d4 PK$NUM_PEAK: 269 PK$PEAK: m/z int. rel.int. 35.900002 1350.500000 1 39.500000 1350.500000 1 40.400002 1350.500000 1 41.050000 10804.000000 2 41.700001 1350.500000 1 43.076623 207977.000000 30 44.299999 1350.500000 1 44.875001 5402.000000 1 45.175000 5402.000000 1 46.000000 1350.500000 1 51.200001 1350.500000 1 51.900002 1350.500000 1 52.400002 1350.500000 1 52.900000 4051.500000 1 53.200001 1350.500000 1 53.500000 1350.500000 1 53.799999 1350.500000 1 55.006863 137751.000000 20 55.799999 1350.500000 1 56.299999 1350.500000 1 56.950001 16206.000000 2 58.099998 2701.000000 1 58.975000 5402.000000 1 59.200001 1350.500000 1 64.500000 2701.000000 1 64.800003 8103.000000 1 65.149998 10804.000000 2 65.400002 2701.000000 1 66.099998 6752.500000 1 67.083950 437562.000000 64 69.119510 55370.500000 8 71.076333 405150.000000 59 73.049999 2701.000000 1 74.199997 1350.500000 1 74.599998 1350.500000 1 75.900002 2701.000000 1 77.086957 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