ACCESSION: MSBNK-BGC_Munich-RP030301
RECORD_TITLE: ?-Estradiol; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 303

CH$NAME: ?-Estradiol
CH$NAME: estradiol
CH$NAME: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.1776
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
CH$LINK: CAS 50-28-2
CH$LINK: CHEBI 16469
CH$LINK: KEGG D00105
CH$LINK: LIPIDMAPS LMST02010001
CH$LINK: PUBCHEM CID:5757
CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N
CH$LINK: CHEMSPIDER 5554
CH$LINK: COMPTOX DTXSID0020573

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.483 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 255.1739
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00di-0090000000-984d4e8be50ea22b10a8
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  69.0692 78 1
  80.0577 82 1
  81.0694 160 2
  95.085 378 5
  100.0176 80 1
  107.0485 866 12
  109.0514 70 1
  113.0834 90 1
  121.102 94 1
  133.0638 76 1
  135.1161 664 9
  136.1218 120 1
  145.0638 180 2
  149.1311 214 3
  149.997 78 1
  153.1278 76 1
  159.0799 1564 22
  160.0832 178 2
  161.0936 78 1
  162.0096 112 1
  162.1257 76 1
  164.0133 80 1
  170.0365 84 1
  173.0949 604 8
  174.0987 98 1
  179.1436 120 1
  185.0966 312 4
  186.0989 216 3
  196.0503 70 1
  199.1073 80 1
  210.0313 74 1
  213.1258 116 1
  215.0737 78 1
  217.1717 92 1
  222.0777 76 1
  222.1159 76 1
  226.1318 88 1
  227.1327 106 1
  231.0302 70 1
  236.1073 70 1
  237.0649 82 1
  242.1046 74 1
  242.1755 86 1
  244.1559 72 1
  248.1274 100 1
  253.1586 682 9
  255.174 8966 130
  256.1777 1412 20
  258.1839 74 1
  263.1506 86 1
  266.1751 116 1
  268.0376 88 1
  270.1618 172 2
  271.1689 3936 57
  272.1762 7522 109
  273.1843 68812 999
//