MassBank Record: FFF00136



 Estriol; LC-APPI-QQ; MS2; CE:10 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00136
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:10 V; [M-2H2O+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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 253.300003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0udi-0090000000-3bedf75faea83c6d9986 PK$NUM_PEAK: 164 PK$PEAK: m/z int. rel.int. 38.900002 2701.000000 1 57.099998 1350.500000 1 68.699997 1350.500000 1 69.500000 1350.500000 1 79.300003 1350.500000 1 80.900002 8103.000000 1 83.199997 1350.500000 1 83.400002 1350.500000 1 89.900002 1350.500000 1 90.900002 1350.500000 1 91.199997 2701.000000 1 92.400002 1350.500000 1 92.937501 10804.000000 1 93.300003 4051.500000 1 94.000000 1350.500000 1 94.750000 2701.000000 1 95.199997 2701.000000 1 103.099998 2701.000000 1 104.900002 1350.500000 1 105.400002 1350.500000 1 106.599998 6752.500000 1 106.980000 40515.000000 1 108.900002 4051.500000 1 109.199997 4051.500000 1 115.099998 1350.500000 1 116.300003 1350.500000 1 116.500000 1350.500000 1 117.099998 1350.500000 1 119.099998 1350.500000 1 119.800003 1350.500000 1 120.666664 8103.000000 1 120.966667 8103.000000 1 121.199997 5402.000000 1 124.800003 2701.000000 1 130.500000 2701.000000 1 130.899994 1350.500000 1 131.349998 2701.000000 1 131.699997 5402.000000 1 132.000000 1350.500000 1 133.014999 54020.000000 1 137.300003 1350.500000 1 141.000000 1350.500000 1 141.399994 2701.000000 1 142.699997 2701.000000 1 143.100006 2701.000000 1 143.300003 1350.500000 1 143.800003 1350.500000 1 144.971427 18907.000000 1 145.199997 14855.500000 1 145.699997 1350.500000 1 146.699997 2701.000000 1 146.899994 4051.500000 1 147.266668 8103.000000 1 147.699997 1350.500000 1 148.899994 1350.500000 1 153.100006 2701.000000 1 154.199997 1350.500000 1 154.600006 1350.500000 1 155.300003 8103.000000 1 155.525002 5402.000000 1 157.116701 646889.500000 12 157.800003 4051.500000 1 159.017968 172864.000000 3 159.699997 1350.500000 1 160.500000 1350.500000 1 160.937501 21608.000000 1 161.800003 1350.500000 1 164.600006 1350.500000 1 165.000000 4051.500000 1 165.399994 1350.500000 1 165.899994 1350.500000 1 166.500000 1350.500000 1 167.300003 1350.500000 1 168.500000 1350.500000 1 168.800003 2701.000000 1 169.199997 2701.000000 1 170.300003 1350.500000 1 171.109092 29711.000000 1 172.349998 2701.000000 1 172.939999 6752.500000 1 175.150002 2701.000000 1 176.199997 1350.500000 1 176.500000 1350.500000 1 177.000000 1350.500000 1 178.699997 1350.500000 1 178.899994 6752.500000 1 179.399994 4051.500000 1 179.699997 4051.500000 1 180.500000 2701.000000 1 180.899994 2701.000000 1 181.500000 1350.500000 1 181.699997 1350.500000 1 181.899994 1350.500000 1 182.300003 1350.500000 1 182.500000 4051.500000 1 183.128071 76978.500000 1 184.549995 5402.000000 1 185.107692 35113.000000 1 185.525002 5402.000000 1 191.100006 1350.500000 1 191.800003 1350.500000 1 192.199997 2701.000000 1 192.500000 1350.500000 1 193.199997 6752.500000 1 193.600006 1350.500000 1 194.699997 1350.500000 1 195.000000 2701.000000 1 195.300003 2701.000000 1 195.699997 1350.500000 1 196.100006 1350.500000 1 196.300003 4051.500000 1 197.091111 303862.500000 6 197.766668 8103.000000 1 198.100006 6752.500000 1 198.300003 5402.000000 1 198.550003 2701.000000 1 199.300003 1350.500000 1 201.949997 2701.000000 1 202.899994 1350.500000 1 203.199997 1350.500000 1 204.600006 1350.500000 1 204.899994 1350.500000 1 205.699997 1350.500000 1 206.500000 1350.500000 1 207.199997 5402.000000 1 209.221052 25659.500000 1 209.871427 9453.500000 1 210.300003 5402.000000 1 211.045454 89133.000000 2 212.100006 4051.500000 1 217.000000 2701.000000 1 217.199997 1350.500000 1 217.600006 1350.500000 1 217.899994 1350.500000 1 220.199997 2701.000000 1 220.954839 83731.000000 2 221.899994 2701.000000 1 223.000000 5402.000000 1 223.300003 1350.500000 1 223.600006 2701.000000 1 223.800003 6752.500000 1 224.183337 16206.000000 1 225.131579 128297.500000 2 232.800003 1350.500000 1 234.500000 1350.500000 1 234.969235 35113.000000 1 235.899994 1350.500000 1 236.300003 1350.500000 1 236.800003 1350.500000 1 237.399994 1350.500000 1 238.021054 25659.500000 1 238.600006 4051.500000 1 245.000000 1350.500000 1 246.800003 1350.500000 1 247.899994 1350.500000 1 248.100006 1350.500000 1 249.500000 1350.500000 1 249.699997 1350.500000 1 250.100006 2701.000000 1 250.662500 10804.000000 1 250.899994 12154.500000 1 253.177806 54435954.000000 999 254.550003 5402.000000 1 254.899994 2701.000000 1 //

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