MassBank Record: FFF00116



 alpha-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: FFF00116
RECORD_TITLE: alpha-Estradiol; LC-APPI-QQ; MS2; CE:10 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$NAME: alpha-Estradiol CH$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?/m1/s1 CH$LINK: CAS 57-91-0 CH$LINK: INCHIKEY VOXZDWNPVJITMN-AWDGRILASA-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$FOCUSED_ION: PRECURSOR_M/Z 255.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a4i-0090000000-596a5249d51ecf39c477 PK$NUM_PEAK: 150 PK$PEAK: m/z int. rel.int. 57.099998 1350.500000 1 66.799999 5402.000000 1 67.250000 2701.000000 1 68.750000 2701.000000 1 69.049999 2701.000000 1 69.300003 4051.500000 1 69.599998 1350.500000 1 80.400002 1350.500000 1 81.099998 8103.000000 1 83.350002 2701.000000 1 90.699997 1350.500000 1 91.199997 1350.500000 1 92.800003 2701.000000 1 93.300003 1350.500000 1 93.599998 1350.500000 1 94.099998 2701.000000 1 94.300003 10804.000000 1 95.068469 149905.500000 1 95.950001 5402.000000 1 96.400002 1350.500000 1 96.750000 2701.000000 1 97.199997 4051.500000 1 97.400002 1350.500000 1 104.750000 5402.000000 1 105.400002 1350.500000 1 106.099998 1350.500000 1 106.400002 2701.000000 1 106.866668 24309.000000 1 107.199997 14855.500000 1 107.500000 4051.500000 1 107.866669 8103.000000 1 109.094231 280904.000000 1 110.049999 2701.000000 1 111.000000 17556.500000 1 111.199997 13505.000000 1 114.699997 1350.500000 1 117.300003 1350.500000 1 118.900002 2701.000000 1 119.099998 1350.500000 1 120.835294 22958.500000 1 122.099998 1350.500000 1 123.070831 32412.000000 1 124.699997 1350.500000 1 126.000000 1350.500000 1 126.500000 1350.500000 1 127.800003 1350.500000 1 128.800003 1350.500000 1 129.100006 2701.000000 1 129.349998 8103.000000 1 129.899994 2701.000000 1 130.150002 2701.000000 1 131.264287 18907.000000 1 133.048796 3420816.500000 14 134.183332 8103.000000 1 135.139641 149905.500000 1 139.050003 2701.000000 1 140.250000 2701.000000 1 140.699997 2701.000000 1 141.000000 9453.500000 1 142.800003 1350.500000 1 143.233332 8103.000000 1 143.699997 6752.500000 1 143.966662 16206.000000 1 144.998565 564509.000000 2 145.800003 2701.000000 1 146.000000 1350.500000 1 147.069370 299811.000000 1 148.199997 1350.500000 1 148.699997 2701.000000 1 148.899994 1350.500000 1 149.133336 8103.000000 1 149.500000 2701.000000 1 155.500000 1350.500000 1 155.699997 1350.500000 1 156.300003 5402.000000 1 159.058720 16338349.000000 69 161.103076 87782.500000 1 164.699997 1350.500000 1 168.600006 1350.500000 1 169.000000 2701.000000 1 169.199997 5402.000000 1 170.800003 2701.000000 1 171.000000 6752.500000 1 171.325001 5402.000000 1 171.839996 6752.500000 1 173.055667 810300.000000 3 174.800003 2701.000000 1 175.100006 2701.000000 1 179.300003 1350.500000 1 180.600006 1350.500000 1 181.300003 2701.000000 1 182.800003 1350.500000 1 183.050003 5402.000000 1 184.100006 1350.500000 1 185.079310 78329.000000 1 186.100006 1350.500000 1 186.899994 4051.500000 1 187.224998 10804.000000 1 194.600006 1350.500000 1 194.800003 2701.000000 1 195.128573 9453.500000 1 195.699997 1350.500000 1 196.900002 5402.000000 1 197.399994 2701.000000 1 197.600006 1350.500000 1 198.100006 2701.000000 1 199.144151 357882.500000 2 200.349998 2701.000000 1 200.600006 4051.500000 1 201.000000 2701.000000 1 201.399994 1350.500000 1 204.399994 1350.500000 1 207.800003 1350.500000 1 208.899994 1350.500000 1 211.300003 5402.000000 1 211.600006 4051.500000 1 211.800003 8103.000000 1 212.000000 2701.000000 1 212.199997 1350.500000 1 213.171053 102638.000000 1 219.150002 5402.000000 1 220.899994 1350.500000 1 221.800003 1350.500000 1 222.100006 1350.500000 1 223.204350 62123.000000 1 224.500000 1350.500000 1 225.000000 1350.500000 1 225.300003 1350.500000 1 226.050003 5402.000000 1 226.500000 4051.500000 1 227.000000 21608.000000 1 234.699997 1350.500000 1 235.899994 1350.500000 1 237.062504 10804.000000 1 238.100006 4051.500000 1 238.899994 1350.500000 1 240.600006 1350.500000 1 246.899994 2701.000000 1 248.600006 1350.500000 1 249.399994 1350.500000 1 250.100006 1350.500000 1 250.500000 2701.000000 1 250.899994 4051.500000 1 251.399994 5402.000000 1 251.899994 5402.000000 1 252.100006 9453.500000 1 252.500000 12154.500000 1 255.232011 236415829.000000 999 256.600006 16206.000000 1 273.399994 2701.000000 1 //

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