MassBank Record: FFF00135



 Estriol; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00135
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+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 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 253.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0udi-0390000000-abd5b314d818987d514c PK$NUM_PEAK: 236 PK$PEAK: m/z int. rel.int. 37.299999 1350.500000 1 38.700001 1350.500000 1 38.900002 1350.500000 1 40.599998 1350.500000 1 40.900002 2701.000000 1 42.099998 1350.500000 1 43.099998 2701.000000 1 44.700001 1350.500000 1 54.799999 4051.500000 1 55.200001 1350.500000 1 56.700001 1350.500000 1 57.000000 1350.500000 1 58.700001 1350.500000 1 64.500000 1350.500000 1 66.500000 2701.000000 1 67.200000 18907.000000 1 67.900002 1350.500000 1 68.300003 2701.000000 1 68.699997 4051.500000 1 69.199997 14855.500000 1 69.450001 2701.000000 1 70.400002 1350.500000 1 71.000000 4051.500000 1 71.199997 1350.500000 1 75.000000 1350.500000 1 76.699997 2701.000000 1 77.099998 4051.500000 1 77.300003 2701.000000 1 77.599998 1350.500000 1 77.900002 1350.500000 1 78.400002 1350.500000 1 79.000000 20257.500000 1 79.800003 4051.500000 1 81.135673 461871.000000 12 82.000000 1350.500000 1 82.300003 1350.500000 1 82.599998 1350.500000 1 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