MassBank Record: FFF00243



 Estrone; 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: FFF00243
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:10 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$FOCUSED_ION: BASE_PEAK 253.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0udi-0090000000-105982e4d27654c1caf6 PK$NUM_PEAK: 142 PK$PEAK: m/z int. rel.int. 55.599998 1350.500000 1 67.400002 1350.500000 1 76.900002 1350.500000 1 78.400002 1350.500000 1 79.400002 1350.500000 1 80.099998 2701.000000 1 80.400002 1350.500000 1 80.850002 8103.000000 1 81.300003 9453.500000 1 83.000000 1350.500000 1 85.000000 1350.500000 1 90.850002 2701.000000 1 91.099998 1350.500000 1 91.500000 1350.500000 1 92.500000 1350.500000 1 93.355558 12154.500000 1 94.800003 4051.500000 1 95.300003 4051.500000 1 95.599998 24309.000000 1 104.699997 1350.500000 1 106.000000 1350.500000 1 106.800003 14855.500000 1 107.599998 4051.500000 1 108.500000 1350.500000 1 109.000000 8103.000000 1 117.300003 1350.500000 1 120.900002 12154.500000 1 121.800003 1350.500000 1 123.400002 1350.500000 1 128.949997 2701.000000 1 130.600006 1350.500000 1 131.399994 1350.500000 1 132.000000 1350.500000 1 132.199997 1350.500000 1 133.300003 14855.500000 1 137.199997 1350.500000 1 141.500000 1350.500000 1 143.100006 1350.500000 1 144.000000 1350.500000 1 144.500000 4051.500000 1 144.964284 18907.000000 1 145.199997 8103.000000 1 146.000000 1350.500000 1 146.699997 4051.500000 1 146.962498 10804.000000 1 152.899994 1350.500000 1 153.100006 2701.000000 1 153.399994 1350.500000 1 154.000000 1350.500000 1 154.600006 2701.000000 1 155.100006 5402.000000 1 155.500000 6752.500000 1 155.881818 14855.500000 1 157.102064 1701630.000000 33 159.063703 364635.000000 7 159.899994 2701.000000 1 160.600006 1350.500000 1 161.000000 2701.000000 1 161.259998 6752.500000 1 164.949997 2701.000000 1 165.199997 2701.000000 1 167.100006 1350.500000 1 168.100006 1350.500000 1 169.199997 1350.500000 1 171.036362 29711.000000 1 172.722222 12154.500000 1 173.110005 13505.000000 1 173.399994 10804.000000 1 174.899994 1350.500000 1 175.100006 1350.500000 1 177.199997 1350.500000 1 178.399994 1350.500000 1 178.800003 1350.500000 1 179.300003 2701.000000 1 183.064004 33762.500000 1 184.000000 1350.500000 1 184.199997 1350.500000 1 185.100006 12154.500000 1 185.399994 9453.500000 1 186.949997 2701.000000 1 190.000000 2701.000000 1 191.000000 1350.500000 1 193.000000 1350.500000 1 193.300003 4051.500000 1 194.650002 2701.000000 1 195.300003 1350.500000 1 195.500000 1350.500000 1 195.699997 1350.500000 1 195.899994 1350.500000 1 197.170142 569911.000000 11 198.179999 13505.000000 1 198.399994 6752.500000 1 198.600006 4051.500000 1 199.100006 5402.000000 1 199.349998 2701.000000 1 203.399994 1350.500000 1 206.399994 2701.000000 1 207.299998 4051.500000 1 209.016668 8103.000000 1 210.000000 5402.000000 1 210.349998 2701.000000 1 210.912498 43216.000000 1 211.266666 48618.000000 1 211.974998 5402.000000 1 212.266668 8103.000000 1 212.500000 6752.500000 1 217.100006 1350.500000 1 220.100006 1350.500000 1 220.399994 1350.500000 1 220.963634 29711.000000 1 221.214998 27010.000000 1 221.600006 8103.000000 1 222.100006 1350.500000 1 222.699997 2701.000000 1 223.100006 1350.500000 1 223.300003 1350.500000 1 223.500000 2701.000000 1 223.871427 9453.500000 1 224.399994 1350.500000 1 225.203704 72927.000000 1 234.500000 1350.500000 1 234.750000 8103.000000 1 235.000000 9453.500000 1 236.000000 2701.000000 1 236.199997 2701.000000 1 237.100006 1350.500000 1 237.980002 13505.000000 1 238.300003 10804.000000 1 238.600006 1350.500000 1 238.800003 1350.500000 1 245.849998 2701.000000 1 246.300003 1350.500000 1 249.100006 1350.500000 1 249.500000 1350.500000 1 250.000000 1350.500000 1 250.199997 5402.000000 1 253.232293 51437844.000000 999 254.100006 48618.000000 1 254.455553 12154.500000 1 255.100006 2701.000000 1 255.300003 1350.500000 1 271.299988 1350.500000 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)