MassBank Record: FFF00131



 Estriol; LC-APPI-QQ; MS2; CE:60 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00131
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:60 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 152.800003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-00or-2900000000-7c68f522a62a085f5541 PK$NUM_PEAK: 239 PK$PEAK: m/z int. rel.int. 31.299999 1350.500000 1 38.875001 5402.000000 2 39.500000 1350.500000 1 39.900002 1350.500000 1 41.111905 170163.000000 68 42.000000 4051.500000 2 42.400002 2701.000000 1 43.143333 81030.000000 32 44.500000 1350.500000 1 44.900002 2701.000000 1 45.299999 2701.000000 1 50.799999 2701.000000 1 51.200001 2701.000000 1 51.450001 5402.000000 2 51.700001 1350.500000 1 52.000000 2701.000000 1 52.299999 2701.000000 1 52.500000 2701.000000 1 52.921430 37814.000000 15 53.203572 37814.000000 15 55.094264 706311.500000 281 56.000000 1350.500000 1 56.400002 1350.500000 1 56.700001 4051.500000 2 57.299999 2701.000000 1 57.799999 1350.500000 1 58.200001 2701.000000 1 58.400002 1350.500000 1 58.599998 2701.000000 1 58.850000 2701.000000 1 59.099998 1350.500000 1 59.299999 1350.500000 1 59.599998 1350.500000 1 59.900002 1350.500000 1 62.400002 2701.000000 1 62.799999 4051.500000 2 63.074999 5402.000000 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