MassBank Record: FFF00125



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

ACCESSION: FFF00125
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:60 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 105.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 271.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a7l-3900000000-5a67f425ce64bfcf3657 PK$NUM_PEAK: 276 PK$PEAK: m/z int. rel.int. 36.799999 1350.500000 1 37.799999 1350.500000 1 38.299999 1350.500000 1 38.900002 2701.000000 1 39.099998 2701.000000 1 39.700001 1350.500000 1 39.900002 1350.500000 1 40.099998 2701.000000 1 40.299999 6752.500000 1 41.082192 98586.500000 21 43.077073 553705.000000 119 43.950001 2701.000000 1 44.400000 9453.500000 2 44.975000 5402.000000 1 45.299999 5402.000000 1 45.500000 6752.500000 1 46.400002 1350.500000 1 49.500000 1350.500000 1 50.925001 5402.000000 1 51.250000 2701.000000 1 51.500000 2701.000000 1 52.099998 1350.500000 1 53.198077 70226.000000 15 53.964286 18907.000000 4 55.092798 656343.000000 141 55.700001 13505.000000 3 56.099998 4051.500000 1 56.299999 1350.500000 1 56.885714 18907.000000 4 58.500000 2701.000000 1 59.049999 8103.000000 2 62.299999 2701.000000 1 62.975000 5402.000000 1 63.299999 1350.500000 1 63.875001 5402.000000 1 64.199997 8103.000000 2 65.095714 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