MassBank Record: FFF00273



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

ACCESSION: FFF00273
RECORD_TITLE: beta-Estradiol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.05, 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$NAME: beta-Estradiol CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H24O2 CH$EXACT_MASS: 272.17763 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1 CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1 CH$LINK: CAS 50-28-2 CH$LINK: LIPIDBANK SST0013 CH$LINK: INCHIKEY VOXZDWNPVJITMN-LESVLKBLSA-N
AC$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$FOCUSED_ION: BASE_PEAK 133.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 255.000000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0536-3900000000-3edf063d452fb22804ba PK$NUM_PEAK: 225 PK$PEAK: m/z int. rel.int. 38.500000 1350.500000 1 38.900002 4051.500000 1 39.200001 6752.500000 1 39.900000 4051.500000 1 41.090083 163410.500000 12 43.116271 398397.500000 28 43.900002 4051.500000 1 44.099998 1350.500000 1 44.900002 1350.500000 1 45.200001 1350.500000 1 50.500000 1350.500000 1 50.799999 2701.000000 1 51.200000 6752.500000 1 51.900002 4051.500000 1 52.099998 4051.500000 1 52.915791 51319.000000 4 55.086345 2017647.000000 142 56.299999 2701.000000 1 56.500000 4051.500000 1 57.000000 20257.500000 1 58.700001 2701.000000 1 59.028571 9453.500000 1 61.099998 1350.500000 1 62.700001 2701.000000 1 63.049999 2701.000000 1 63.799999 8103.000000 1 65.159316 355181.500000 25 67.112300 8190782.500000 578 69.120466 1042586.000000 74 70.199997 4051.500000 1 70.900002 2701.000000 1 72.599998 2701.000000 1 73.000000 2701.000000 1 73.900002 1350.500000 1 75.149998 5402.000000 1 75.500000 4051.500000 1 75.699997 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