ACCESSION: MSBNK-BGC_Munich-RP030302
RECORD_TITLE: ?-Estradiol; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0a4i-0940000000-9380cf90f81d10c0872d
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  56.0132 56 9
  57.0206 44 7
  82.0734 138 23
  85.0641 178 30
  86.1096 76 12
  87.1038 44 7
  91.0535 182 31
  93.069 452 77
  95.0848 668 114
  97.0657 122 20
  100.0747 48 8
  103.0057 40 6
  107.0489 5688 972
  108.0524 418 71
  109.0519 80 13
  109.1002 626 107
  111.0802 60 10
  119.0855 56 9
  121.0646 296 50
  122.1054 110 18
  123.09 58 9
  123.1048 54 9
  125.0609 72 12
  130.0042 46 7
  133.0155 58 9
  133.0529 52 8
  133.0636 428 73
  135.1163 1718 293
  136.004 62 10
  136.1215 244 41
  137.093 62 10
  141.0704 140 23
  145.0638 478 81
  146.0718 240 41
  146.1103 80 13
  147.0795 350 59
  147.0925 70 11
  147.1158 346 59
  148.124 38 6
  149.1322 448 76
  150.1365 120 20
  153.1267 52 8
  155.1439 48 8
  157.0648 442 75
  157.1094 84 14
  158.1765 62 10
  159.0799 5842 999
  160.084 418 71
  161.0957 94 16
  161.1329 208 35
  161.2016 50 8
  162.0172 36 6
  167.0858 104 17
  169.1024 36 6
  170.129 46 7
  172.0879 400 68
  173.096 1432 244
  174.1004 152 25
  175.0738 180 30
  175.1807 74 12
  177.0896 46 7
  177.1278 38 6
  178.145 42 7
  179.1429 270 46
  180.1481 88 15
  182.0098 70 11
  185.0956 1654 282
  186.0422 52 8
  186.1027 544 93
  187.075 42 7
  187.1126 100 17
  188.0481 54 9
  188.0829 266 45
  189.1739 78 13
  191.1057 154 26
  192.1513 36 6
  197.0937 94 16
  198.1034 58 9
  199.0542 36 6
  199.1109 518 88
  199.1429 36 6
  200.1164 68 11
  201.0919 104 17
  201.1278 304 51
  202.132 52 8
  211.1133 162 27
  213.1277 494 84
  214.1311 138 23
  215.1403 86 14
  225.1288 120 20
  226.0434 58 9
  226.1348 192 32
  227.1409 134 22
  228.1509 176 30
  229.1568 112 19
  229.1677 40 6
  234.0075 106 18
  236.1783 38 6
  239.1414 46 7
  239.9932 38 6
  243.1763 46 7
  244.1467 158 27
  252.0689 44 7
  253.1581 1044 178
  254.1675 148 25
  255.1742 3908 668
  256.1783 770 131
  257.0927 52 8
  264.0764 56 9
  270.1602 48 8
  271.1467 54 9
  272.1773 828 141
  273.1842 2324 397
//