MassBank Record: FFF00239



 Estrone; 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: FFF00239
RECORD_TITLE: Estrone; 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$NAME: Estrone CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H22O2 CH$EXACT_MASS: 270.16198 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: LIPIDBANK SST0015 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 157.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0560-2900000000-9e48ebb38dfcfbb2da80 PK$NUM_PEAK: 218 PK$PEAK: m/z int. rel.int. 38.599998 1350.500000 1 39.049999 5402.000000 1 39.900000 4051.500000 1 41.109524 113442.000000 13 42.200001 4051.500000 1 42.400002 4051.500000 1 43.152857 94535.000000 11 44.099998 1350.500000 1 44.500000 2701.000000 1 45.000000 1350.500000 1 45.200001 1350.500000 1 50.900002 2701.000000 1 51.250000 5402.000000 1 52.400002 2701.000000 1 53.120512 52669.500000 6 54.099998 2701.000000 1 55.084375 691456.000000 78 56.299999 4051.500000 1 56.900002 8103.000000 1 57.350000 8103.000000 1 58.200001 1350.500000 1 58.400002 2701.000000 1 58.966666 8103.000000 1 62.099998 1350.500000 1 62.599998 1350.500000 1 63.000000 5402.000000 1 63.700001 1350.500000 1 65.113793 117493.500000 13 65.742857 18907.000000 2 67.120588 1285676.000000 145 67.900002 6752.500000 1 68.400002 8103.000000 1 69.105797 93184.500000 10 70.000000 1350.500000 1 70.300003 2701.000000 1 70.500000 1350.500000 1 72.300003 2701.000000 1 72.599998 6752.500000 1 72.900002 5402.000000 1 73.266668 8103.000000 1 74.250000 2701.000000 1 74.699997 2701.000000 1 75.000000 1350.500000 1 75.199997 6752.500000 1 75.500000 4051.500000 1 77.067542 1131719.000000 127 79.061539 2528136.000000 285 81.108591 2483569.500000 280 82.250000 2701.000000 1 82.500000 1350.500000 1 82.699997 6752.500000 1 83.300003 9453.500000 1 84.400002 1350.500000 1 86.699997 1350.500000 1 86.900002 1350.500000 1 87.250000 2701.000000 1 88.000000 1350.500000 1 88.400002 2701.000000 1 88.699997 5402.000000 1 91.071267 2152697.000000 243 93.089121 968308.500000 109 94.161539 52669.500000 6 94.994570 298460.500000 34 96.000000 4051.500000 1 96.450001 2701.000000 1 97.300003 1350.500000 1 98.800003 1350.500000 1 100.500000 1350.500000 1 100.699997 2701.000000 1 101.199997 1350.500000 1 101.500000 12154.500000 1 101.966667 16206.000000 2 103.034983 409201.500000 46 105.060130 1666517.000000 188 107.022687 1226254.000000 138 108.437501 10804.000000 1 109.139345 82380.500000 9 110.300003 1350.500000 1 112.099998 1350.500000 1 112.900002 8103.000000 1 113.300003 6752.500000 1 115.063685 1011524.500000 114 116.134762 283605.000000 32 117.144715 332223.000000 37 118.174997 10804.000000 1 119.054545 59422.000000 7 119.985715 18907.000000 2 121.038926 201224.500000 23 122.800003 4051.500000 1 123.950001 2701.000000 1 124.300003 1350.500000 1 125.200000 9453.500000 1 125.599998 8103.000000 1 127.103030 1336995.000000 151 128.072006 2344468.000000 264 129.086019 1458540.000000 164 131.125705 1339696.000000 151 133.096025 1358603.000000 153 134.650002 2701.000000 1 135.100006 5402.000000 1 137.150002 2701.000000 1 137.399994 1350.500000 1 137.899994 1350.500000 1 138.100006 2701.000000 1 138.399994 5402.000000 1 139.057896 51319.000000 6 139.871425 18907.000000 2 141.117073 1439633.000000 162 142.111540 70226.000000 8 144.078979 1349149.500000 152 145.098988 1068245.500000 120 147.068421 76978.500000 9 148.800003 1350.500000 1 149.000000 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