MassBank Record: FFF00137



 Estriol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00137
RECORD_TITLE: Estriol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821100 min
MS$FOCUSED_ION: BASE_PEAK 253.100006 MS$FOCUSED_ION: ION_TYPE [M-2H2O+H]+,[M-H2O+H]+
PK$SPLASH: splash10-0fk9-0091000000-22472e1a9e04de535101 PK$NUM_PEAK: 179 PK$PEAK: m/z int. rel.int. 201.137552 16966153.500000 60 202.102254 4261420.000000 15 203.098759 6767255.000000 24 205.111797 7784594.000000 28 207.135950 7913637.000000 28 208.133744 16550515.000000 59 209.146278 22540511.000000 80 210.171584 23128707.000000 82 211.137325 38408298.500000 137 213.121885 33815268.000000 120 214.191268 6975824.500000 25 215.154919 14731909.000000 52 217.151197 5767922.000000 21 219.123904 7388462.000000 26 221.123335 14005667.000000 50 223.130684 43976654.000000 156 224.171642 12646214.000000 45 225.174313 30329606.500000 108 227.190949 102686717.500000 365 229.153652 12364120.000000 44 230.191721 3697232.000000 13 231.145182 12208068.000000 43 233.146650 14088194.500000 50 235.110837 22153382.000000 79 237.157614 29304765.000000 104 238.134647 8600866.000000 31 239.148525 22789594.000000 81 240.202333 6687728.500000 24 241.213865 17986493.500000 64 243.202508 26801931.000000 95 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