ACCESSION: MSBNK-Athens_Univ-AU281901
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2819

CH$NAME: Aldosterone
CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1936740
CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O
CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
CH$LINK: CAS 52-39-1
CH$LINK: CHEBI 27584
CH$LINK: KEGG C01780
CH$LINK: LIPIDMAPS LMST02030026
CH$LINK: PUBCHEM CID:5839
CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N
CH$LINK: CHEMSPIDER 5633
CH$LINK: COMPTOX DTXSID7022419

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.781 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 361.2004
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-01ox-0019000000-5ce3e7b53c4417943f77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0642 C8H9O+ 1 121.0648 -5.18
  135.079 C9H11O+ 1 135.0804 -10.49
  147.079 C10H11O+ 1 147.0804 -9.77
  148.0832 C9[13]CH11O+ 1 148.0843 -8.03
  161.0943 C11H13O+ 1 161.0961 -11.12
  163.0743 C10H11O2+ 1 163.0754 -6.71
  163.1106 C11H15O+ 1 163.1117 -7.19
  165.0895 C10H13O2+ 1 165.091 -9.2
  171.0789 C12H11O+ 1 171.0804 -8.97
  173.0945 C12H13O+ 1 173.0961 -9.29
  187.1094 C13H15O+ 1 187.1117 -12.32
  197.0938 C14H13O+ 1 197.0961 -11.66
  199.1107 C14H15O+ 1 199.1117 -4.99
  211.1096 C15H15O+ 1 211.1117 -10.08
  213.126 C15H17O+ 1 213.1274 -6.61
  223.1106 C16H15O+ 1 223.1117 -5.25
  225.1262 C16H17O+ 1 225.1274 -5.1
  227.1413 C16H19O+ 1 227.143 -7.84
  237.1267 C17H17O+ 1 237.1274 -3.02
  239.1421 C17H19O+ 1 239.143 -3.79
  241.1565 C17H21O+ 1 241.1587 -9.01
  249.1254 C18H17O+ 1 249.1274 -8.01
  251.1416 C18H19O+ 1 251.143 -5.56
  263.1416 C19H19O+ 1 263.143 -5.66
  265.1574 C19H21O+ 1 265.1587 -5
  266.1623 C18[13]CH21O+ 1 266.1626 -1.19
  267.1728 C19H23O+ 1 267.1743 -5.83
  268.1765 C18[13]CH23O+ 1 268.1782 -6.38
  269.1913 C19H25O+ 1 269.19 4.7
  277.1571 C20H21O+ 1 277.1587 -5.63
  279.1361 C19H19O2+ 1 279.138 -6.73
  279.1736 C20H23O+ 1 279.1743 -2.79
  280.1783 C19[13]CH23O+ 1 280.1782 0.11
  281.1519 C19H21O2+ 1 281.1536 -6.23
  283.1703 C19H23O2+ 1 283.1693 3.8
  285.1862 C19H25O2+ 1 285.1849 4.66
  289.1574 C21H21O+ 1 289.1587 -4.44
  290.1612 C20[13]CH21O+ 1 290.1626 -4.85
  295.1677 C20H23O2+ 1 295.1693 -5.32
  297.1836 C20H25O2+ 1 297.1849 -4.3
  298.1861 C19[13]CH25O2+ 1 298.1888 -9.06
  307.1686 C21H23O2+ 1 307.1693 -2.22
  308.1714 C20[13]CH23O2+ 1 308.1732 -5.65
  309.1833 C21H25O2+ 1 309.1849 -5.35
  313.1791 C20H25O3+ 1 313.1798 -2.17
  315.2007 C20H27O3+ 1 315.1955 16.55
  325.1791 C21H25O3+ 1 325.1798 -2.37
  326.1821 C20[13]CH25O3+ 1 326.1837 -5.07
  327.193 C21H27O3+ 1 327.1955 -7.65
  328.1964 C21H28O3+ 1 328.2033 -21.16
  343.1901 C21H27O4+ 1 343.1904 -0.82
  344.1929 C20[13]CH27O4+ 1 344.1943 -3.97
  345.1974 C19[13]C2H27O4+ 1 345.1976 -0.77
  359.1828 C21H27O5+ 1 359.1853 -7.06
  361.2001 C21H29O5+ 1 361.201 -2.24
  362.2038 C20[13]CH29O5+ 1 362.2049 -2.79
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  121.0642 1056 8
  135.079 1116 8
  147.079 11300 90
  148.0832 1744 13
  161.0943 1208 9
  163.0743 964 7
  163.1106 760 6
  165.0895 1280 10
  171.0789 3204 25
  173.0945 4940 39
  187.1094 684 5
  197.0938 1020 8
  199.1107 1752 14
  211.1096 720 5
  213.126 768 6
  223.1106 3048 24
  225.1262 1188 9
  227.1413 736 5
  237.1267 1568 12
  239.1421 1796 14
  241.1565 932 7
  249.1254 1412 11
  251.1416 716 5
  263.1416 1744 13
  265.1574 6124 49
  266.1623 1808 14
  267.1728 4320 34
  268.1765 808 6
  269.1913 944 7
  277.1571 1908 15
  279.1361 1520 12
  279.1736 7332 58
  280.1783 1724 13
  281.1519 1360 10
  283.1703 1968 15
  285.1862 1300 10
  289.1574 7972 63
  290.1612 1628 13
  295.1677 2996 24
  297.1836 3820 30
  298.1861 736 5
  307.1686 24544 196
  308.1714 6052 48
  309.1833 1288 10
  313.1791 1124 9
  315.2007 640 5
  325.1791 47024 376
  326.1821 10720 85
  327.193 2816 22
  328.1964 624 4
  343.1901 124700 999
  344.1929 26024 208
  345.1974 4204 33
  359.1828 808 6
  361.2001 72524 581
  362.2038 17476 140
//