MassBank Record: FFF00128



 Estriol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00128
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:30 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$FOCUSED_ION: BASE_PEAK 253.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 271.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0pc0-1930000000-e27e730fa07edb6f3821 PK$NUM_PEAK: 256 PK$PEAK: m/z int. rel.int. 38.799999 1350.500000 1 40.400002 1350.500000 1 41.000000 1350.500000 1 41.200001 1350.500000 1 42.049999 2701.000000 1 42.983334 48618.000000 6 43.799999 1350.500000 1 44.850000 2701.000000 1 45.299999 1350.500000 1 52.000000 1350.500000 1 53.049999 2701.000000 1 53.799999 1350.500000 1 54.400002 1350.500000 1 55.038095 28360.500000 3 55.400002 5402.000000 1 55.599998 1350.500000 1 55.799999 1350.500000 1 56.775000 5402.000000 1 57.000000 4051.500000 1 57.299999 6752.500000 1 57.599998 1350.500000 1 58.750000 2701.000000 1 59.000000 2701.000000 1 59.400002 1350.500000 1 65.000000 2701.000000 1 65.300003 2701.000000 1 65.500000 1350.500000 1 65.850002 2701.000000 1 67.079867 201224.500000 24 68.199997 1350.500000 1 68.995000 54020.000000 6 69.800003 4051.500000 1 70.000000 4051.500000 1 70.199997 9453.500000 1 71.093221 318718.000000 38 72.900002 1350.500000 1 74.400002 2701.000000 1 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