MassBank Record: FFF00277



 beta-Estradiol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00277
RECORD_TITLE: beta-Estradiol; LC-APPI-QQ; MS2; CE:10 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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 255.300003 MS$FOCUSED_ION: PRECURSOR_M/Z 255.000000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a4i-0090000000-d7f59e95b455ecd50120 PK$NUM_PEAK: 145 PK$PEAK: m/z int. rel.int. 66.500000 1350.500000 1 67.199997 1350.500000 1 68.549999 2701.000000 1 68.900002 1350.500000 1 69.400002 1350.500000 1 79.000000 1350.500000 1 80.699997 1350.500000 1 81.099998 2701.000000 1 81.300003 4051.500000 1 90.099998 2701.000000 1 90.900002 1350.500000 1 92.599998 1350.500000 1 94.500000 6752.500000 1 94.981250 43216.000000 1 95.400002 16206.000000 1 97.500000 1350.500000 1 103.800003 1350.500000 1 104.599998 2701.000000 1 104.900002 2701.000000 1 105.099998 4051.500000 1 105.300003 2701.000000 1 105.599998 1350.500000 1 106.350002 2701.000000 1 106.800003 8103.000000 1 107.099998 8103.000000 1 107.400002 4051.500000 1 107.850000 5402.000000 1 109.126563 172864.000000 1 110.099998 1350.500000 1 110.300003 2701.000000 1 111.136363 29711.000000 1 117.199997 1350.500000 1 121.128569 9453.500000 1 121.400002 2701.000000 1 122.862502 10804.000000 1 123.300003 13505.000000 1 123.500000 4051.500000 1 126.800003 1350.500000 1 127.099998 1350.500000 1 128.100006 1350.500000 1 128.899994 1350.500000 1 129.100006 1350.500000 1 131.037502 10804.000000 1 131.399994 8103.000000 1 133.097288 1742145.000000 14 133.849998 2701.000000 1 134.199997 1350.500000 1 135.219999 67525.000000 1 135.800003 1350.500000 1 141.100001 4051.500000 1 142.800003 1350.500000 1 144.016669 16206.000000 1 145.037221 301161.500000 2 146.240002 6752.500000 1 147.112502 118844.000000 1 148.399994 1350.500000 1 148.825001 5402.000000 1 149.100006 6752.500000 1 149.500000 5402.000000 1 154.399994 1350.500000 1 155.399994 1350.500000 1 155.699997 2701.000000 1 156.100001 4051.500000 1 157.411107 24309.000000 1 159.087323 8202937.000000 67 160.199997 1350.500000 1 161.300003 21608.000000 1 161.600006 1350.500000 1 162.500000 1350.500000 1 166.750000 2701.000000 1 167.000000 1350.500000 1 168.750000 2701.000000 1 169.399994 1350.500000 1 170.100006 1350.500000 1 170.600006 1350.500000 1 170.899994 1350.500000 1 171.100006 1350.500000 1 171.300003 2701.000000 1 171.699997 2701.000000 1 173.094619 301161.500000 2 173.800003 1350.500000 1 177.199997 1350.500000 1 180.899994 1350.500000 1 181.500000 1350.500000 1 184.399994 2701.000000 1 185.030000 27010.000000 1 186.000000 1350.500000 1 187.137503 10804.000000 1 194.199997 1350.500000 1 194.600006 1350.500000 1 194.966665 8103.000000 1 196.500000 1350.500000 1 196.800003 2701.000000 1 197.500000 1350.500000 1 197.899994 1350.500000 1 198.150002 2701.000000 1 198.500000 1350.500000 1 199.232557 116143.000000 1 201.300003 2701.000000 1 201.500000 1350.500000 1 203.600006 1350.500000 1 207.699997 1350.500000 1 209.049999 5402.000000 1 209.449997 2701.000000 1 210.800003 1350.500000 1 211.600006 1350.500000 1 212.199997 2701.000000 1 212.399994 2701.000000 1 213.229999 27010.000000 1 214.100006 1350.500000 1 219.100006 2701.000000 1 219.300003 2701.000000 1 222.399994 2701.000000 1 223.196227 71576.500000 1 223.899994 1350.500000 1 224.100006 1350.500000 1 224.300003 1350.500000 1 224.600006 1350.500000 1 224.899994 2701.000000 1 225.150002 2701.000000 1 225.500000 1350.500000 1 226.000000 1350.500000 1 226.199997 2701.000000 1 226.899994 5402.000000 1 227.250000 18907.000000 1 235.300003 1350.500000 1 236.300003 1350.500000 1 236.899994 2701.000000 1 237.174999 5402.000000 1 237.500000 2701.000000 1 238.050003 2701.000000 1 239.399994 1350.500000 1 241.000000 1350.500000 1 241.300003 1350.500000 1 248.500000 1350.500000 1 248.899994 2701.000000 1 249.300003 1350.500000 1 249.699997 1350.500000 1 251.399994 2701.000000 1 252.100006 5402.000000 1 252.399994 4051.500000 1 252.822220 24309.000000 1 255.266127 121658442.000000 999 256.899994 4051.500000 1 257.500000 2701.000000 1 //

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