MassBank Record: FFF00132



 Estriol; LC-APPI-QQ; MS2; CE:50 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00132
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:50 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 181.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0560-2900000000-571b5b4ed8e7a15a0a97 PK$NUM_PEAK: 225 PK$PEAK: m/z int. rel.int. 38.900002 2701.000000 1 39.200001 1350.500000 1 39.700001 1350.500000 1 40.099998 2701.000000 1 41.035385 87782.500000 21 42.200001 1350.500000 1 42.500000 8103.000000 2 43.042105 51319.000000 12 44.049999 2701.000000 1 44.299999 1350.500000 1 44.900002 5402.000000 1 45.099998 2701.000000 1 45.599998 1350.500000 1 46.900002 1350.500000 1 49.400002 1350.500000 1 49.900002 1350.500000 1 50.400002 1350.500000 1 51.200001 2701.000000 1 51.500000 1350.500000 1 52.000000 1350.500000 1 52.200001 1350.500000 1 52.700001 14855.500000 4 53.122857 47267.500000 11 53.866667 8103.000000 2 55.025128 526695.000000 124 56.200001 5402.000000 1 57.200001 10804.000000 3 58.099998 1350.500000 1 58.400002 4051.500000 1 58.900002 5402.000000 1 59.299999 2701.000000 1 62.400002 1350.500000 1 62.799999 4051.500000 1 63.500000 1350.500000 1 65.090910 89133.000000 21 66.000000 17556.500000 4 67.056345 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