MassBank Record: FFF00238



 Estrone; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00238
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:60 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 157.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-004i-2900000000-4054f16820b5f4c2ca63 PK$NUM_PEAK: 228 PK$PEAK: m/z int. rel.int. 38.825000 5402.000000 1 39.275000 5402.000000 1 39.599998 1350.500000 1 39.900002 1350.500000 1 41.069231 140452.000000 32 43.200000 55370.500000 13 43.900002 1350.500000 1 44.799999 1350.500000 1 45.099998 1350.500000 1 50.200001 1350.500000 1 50.500000 1350.500000 1 51.056249 21608.000000 5 51.350000 8103.000000 2 52.000000 1350.500000 1 53.104082 132349.000000 31 55.059926 727919.500000 168 56.200001 2701.000000 1 56.900002 2701.000000 1 57.150000 5402.000000 1 57.500000 2701.000000 1 58.299999 1350.500000 1 58.900002 5402.000000 1 59.325000 5402.000000 1 61.799999 1350.500000 1 62.299999 1350.500000 1 62.866667 8103.000000 2 63.099998 4051.500000 1 63.400002 5402.000000 1 63.700001 2701.000000 1 65.093233 359233.000000 83 67.124072 1054740.500000 243 68.099998 4051.500000 1 68.983334 48618.000000 11 69.400002 20257.500000 5 70.400002 1350.500000 1 71.049999 2701.000000 1 71.400002 1350.500000 1 72.500000 1350.500000 1 72.944445 12154.500000 3 73.250000 13505.000000 3 74.099998 1350.500000 1 74.300003 1350.500000 1 74.599998 4051.500000 1 74.933334 8103.000000 2 77.075371 2182408.000000 504 79.054142 2673990.000000 617 81.103803 1562528.500000 361 82.099998 1350.500000 1 82.500000 2701.000000 1 83.250000 5402.000000 1 86.800003 1350.500000 1 87.500000 1350.500000 1 88.099998 4051.500000 1 89.000000 16206.000000 4 91.082014 3138562.000000 724 93.075882 459170.000000 106 95.018590 210678.000000 49 96.699997 1350.500000 1 98.699997 1350.500000 1 101.099998 14855.500000 3 101.378573 18907.000000 4 103.082312 794094.000000 183 105.052126 1715135.000000 396 105.875002 21608.000000 5 107.015132 821104.000000 190 107.900002 1350.500000 1 109.300003 4051.500000 1 110.099998 2701.000000 1 112.000000 4051.500000 1 113.066666 8103.000000 2 115.075198 1873143.500000 432 116.146667 648240.000000 150 117.079464 302512.000000 70 118.131248 21608.000000 5 118.400002 12154.500000 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1 //

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