MassBank Record: FFF00130



 Estriol; 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: FFF00130
RECORD_TITLE: Estriol; 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$NAME: Estriol CH$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$FOCUSED_ION: BASE_PEAK 271.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 271.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-0090000000-2d811d3b7169f8ca27bb PK$NUM_PEAK: 176 PK$PEAK: m/z int. rel.int. 64.199997 2701.000000 1 75.000000 1350.500000 1 80.000000 1350.500000 1 80.699997 2701.000000 1 81.099998 2701.000000 1 83.800003 1350.500000 1 84.000000 1350.500000 1 84.699997 4051.500000 1 85.250000 2701.000000 1 91.900002 1350.500000 1 92.300003 4051.500000 1 92.599998 1350.500000 1 92.825003 5402.000000 1 93.199999 4051.500000 1 93.500000 4051.500000 1 94.799999 5402.000000 1 95.099998 2701.000000 1 97.400002 1350.500000 1 98.599998 1350.500000 1 99.049999 2701.000000 1 99.300003 1350.500000 1 104.500000 2701.000000 1 104.900002 1350.500000 1 105.300003 1350.500000 1 105.800003 1350.500000 1 106.400002 1350.500000 1 106.983332 32412.000000 1 107.400002 9453.500000 1 108.500000 1350.500000 1 108.800003 4051.500000 1 109.200000 10804.000000 1 110.800003 2701.000000 1 111.124998 5402.000000 1 113.400002 1350.500000 1 120.599998 1350.500000 1 120.800003 2701.000000 1 121.000000 4051.500000 1 121.450001 2701.000000 1 122.850002 2701.000000 1 124.900002 4051.500000 1 125.549999 2701.000000 1 130.550003 2701.000000 1 130.899994 2701.000000 1 131.100006 1350.500000 1 131.400002 5402.000000 1 133.014367 469974.000000 10 133.849998 2701.000000 1 134.699997 1350.500000 1 139.050003 2701.000000 1 139.300003 4051.500000 1 144.000000 1350.500000 1 144.300003 1350.500000 1 144.645458 14855.500000 1 145.147368 25659.500000 1 146.000000 5402.000000 1 146.699997 4051.500000 1 147.000000 5402.000000 1 147.300003 5402.000000 1 147.800003 1350.500000 1 149.100006 2701.000000 1 149.399994 1350.500000 1 151.199997 1350.500000 1 152.699997 1350.500000 1 153.899994 2701.000000 1 154.500000 1350.500000 1 154.899994 2701.000000 1 155.199997 2701.000000 1 155.399994 1350.500000 1 155.650002 2701.000000 1 155.899994 2701.000000 1 157.072960 529396.000000 11 159.055862 391645.000000 8 160.716665 8103.000000 1 161.120001 13505.000000 1 162.899994 1350.500000 1 163.199997 1350.500000 1 164.699997 1350.500000 1 165.100006 4051.500000 1 167.000000 1350.500000 1 169.199997 2701.000000 1 171.100006 10804.000000 1 172.908328 16206.000000 1 173.256250 21608.000000 1 174.000000 1350.500000 1 174.600006 4051.500000 1 175.100006 8103.000000 1 175.399994 1350.500000 1 176.899994 4051.500000 1 179.300003 2701.000000 1 180.500000 1350.500000 1 181.100006 1350.500000 1 182.899997 29711.000000 1 184.299998 4051.500000 1 184.800003 6752.500000 1 185.249997 16206.000000 1 185.899994 1350.500000 1 186.100006 1350.500000 1 187.100006 2701.000000 1 187.300003 1350.500000 1 188.699997 1350.500000 1 189.000000 1350.500000 1 189.600006 1350.500000 1 193.100006 1350.500000 1 193.399994 1350.500000 1 193.699997 2701.000000 1 194.600006 1350.500000 1 194.899994 2701.000000 1 195.100006 1350.500000 1 195.300003 1350.500000 1 195.899994 1350.500000 1 196.224998 5402.000000 1 197.136641 353831.000000 7 198.650002 2701.000000 1 198.899994 5402.000000 1 200.299998 4051.500000 1 201.112381 283605.000000 6 202.500000 1350.500000 1 202.699997 2701.000000 1 203.100006 5402.000000 1 208.750000 2701.000000 1 209.050003 2701.000000 1 209.399994 1350.500000 1 211.129410 45917.000000 1 212.199997 4051.500000 1 213.104930 191771.000000 4 214.100006 1350.500000 1 214.849998 5402.000000 1 215.100006 4051.500000 1 215.399994 4051.500000 1 218.800003 1350.500000 1 222.300003 1350.500000 1 222.800003 1350.500000 1 223.600006 1350.500000 1 223.949997 5402.000000 1 224.300003 2701.000000 1 224.899994 10804.000000 1 225.150002 21608.000000 1 226.000000 1350.500000 1 226.199997 1350.500000 1 227.201300 103988.500000 2 228.199997 1350.500000 1 229.100006 2701.000000 1 234.399994 1350.500000 1 235.000000 2701.000000 1 235.399994 4051.500000 1 235.600006 1350.500000 1 237.600006 1350.500000 1 237.899994 4051.500000 1 238.100006 4051.500000 1 239.171930 76978.500000 2 239.899994 1350.500000 1 240.300003 1350.500000 1 241.100006 4051.500000 1 242.199997 1350.500000 1 242.600006 1350.500000 1 243.217393 31061.500000 1 243.500000 6752.500000 1 244.899994 1350.500000 1 250.899994 1350.500000 1 251.150002 2701.000000 1 253.185389 7412894.500000 152 254.300003 2701.000000 1 255.800003 1350.500000 1 256.200012 2701.000000 1 256.500000 1350.500000 1 257.600006 1350.500000 1 265.399994 2701.000000 1 266.500000 1350.500000 1 268.000000 2701.000000 1 268.299988 1350.500000 1 268.650009 5402.000000 1 271.197352 48863791.000000 999 272.750000 2701.000000 1 273.000000 1350.500000 1 289.299988 2701.000000 1 289.500000 1350.500000 1 //

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