MassBank Record: FFF00133



 Estriol; LC-APPI-QQ; MS2; CE:40 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: FFF00133
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 157.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0a4j-1910000000-f306a8effd89aa44e028 PK$NUM_PEAK: 240 PK$PEAK: m/z int. rel.int. 39.400002 1350.500000 1 39.900002 1350.500000 1 40.400002 4051.500000 1 40.900002 14855.500000 2 41.099998 9453.500000 1 41.599998 2701.000000 1 42.099998 1350.500000 1 42.299999 1350.500000 1 42.980000 40515.000000 6 43.900002 1350.500000 1 44.099998 1350.500000 1 44.900002 2701.000000 1 45.400002 1350.500000 1 50.599998 1350.500000 1 50.900002 1350.500000 1 53.175000 5402.000000 1 53.500000 1350.500000 1 53.700001 2701.000000 1 54.100000 9453.500000 1 55.042858 198523.500000 31 55.925001 5402.000000 1 56.200001 1350.500000 1 56.799999 9453.500000 1 57.139999 13505.000000 2 57.900002 2701.000000 1 58.799999 4051.500000 1 59.099998 4051.500000 1 59.400002 5402.000000 1 64.400002 1350.500000 1 65.177778 12154.500000 2 65.500000 5402.000000 1 66.000000 9453.500000 1 67.077686 653642.000000 103 69.083920 268749.500000 43 70.199997 1350.500000 1 70.500000 1350.500000 1 70.933334 8103.000000 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