ACCESSION: MSBNK-BGC_Munich-RP030303
RECORD_TITLE: ?-Estradiol; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-3900000000-d86e92b2f8a124abf3c4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  57.0337 70 9
  66.0465 36 4
  71.0488 90 11
  74.0607 48 6
  81.0327 132 17
  81.0692 1762 227
  83.0491 128 16
  91.0536 984 126
  92.0579 152 19
  92.0826 54 6
  93.0692 2316 298
  94.0733 120 15
  94.0856 44 5
  95.0483 430 55
  95.0846 686 88
  99.9894 60 7
  103.0539 116 14
  105.0449 158 20
  105.0691 816 105
  106.0744 76 9
  107.0488 7754 999
  107.0852 618 79
  108.0079 88 11
  108.0526 410 52
  109.1007 230 29
  119.0608 90 11
  119.0861 78 10
  121.0645 250 32
  123.0439 70 9
  124.0193 36 4
  131.05 64 8
  131.0852 154 19
  133.0643 316 40
  134.0683 68 8
  135.1182 168 21
  141.0698 140 18
  142.0742 40 5
  144.0571 380 48
  145.0647 646 83
  146.1037 80 10
  147.0793 136 17
  148.0841 84 10
  155.0573 36 4
  157.0649 876 112
  157.1019 50 6
  158.074 126 16
  159.0792 1154 148
  160.0872 196 25
  161.0935 86 11
  165.069 80 10
  169.0763 138 17
  171.0774 142 18
  173.0961 168 21
  175.0395 100 12
  175.0768 142 18
  178.0738 56 7
  185.0946 186 23
  187.1066 58 7
  194.093 38 4
  195.09 64 8
  195.1166 52 6
  197.0977 44 5
  198.1038 126 16
  199.11 66 8
  201.1262 42 5
  213.1276 254 32
  214.1241 42 5
  253.1529 44 5
//