MassBank Record: FFF00129



 Estriol; 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: FFF00129
RECORD_TITLE: Estriol; 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$NAME: Estriol CH$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$FOCUSED_ION: BASE_PEAK 253.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 271.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0fk9-0490000000-8e7fd4a2b98885156e22 PK$NUM_PEAK: 253 PK$PEAK: m/z int. rel.int. 42.500000 1350.500000 1 42.700001 2701.000000 1 43.150000 5402.000000 1 43.400002 1350.500000 1 43.599998 1350.500000 1 54.750000 2701.000000 1 55.000000 4051.500000 1 55.200001 1350.500000 1 56.900002 2701.000000 1 57.299999 1350.500000 1 59.200001 1350.500000 1 66.000000 4051.500000 1 66.599998 1350.500000 1 66.970000 13505.000000 1 67.325003 16206.000000 1 67.599998 2701.000000 1 67.900002 1350.500000 1 68.699997 5402.000000 1 68.966667 8103.000000 1 69.549999 5402.000000 1 70.300001 4051.500000 1 71.007407 109390.500000 5 76.300003 1350.500000 1 77.000000 1350.500000 1 77.800003 1350.500000 1 78.624998 5402.000000 1 78.900002 5402.000000 1 79.228571 18907.000000 1 79.500000 1350.500000 1 81.048340 284955.500000 13 81.699997 5402.000000 1 82.099998 1350.500000 1 82.400002 1350.500000 1 82.971429 18907.000000 1 83.599998 1350.500000 1 83.800003 1350.500000 1 84.049999 2701.000000 1 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