ACCESSION: MSBNK-Antwerp_Univ-METOX_N100826_9CB7
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1008

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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)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

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1693
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 223.0289
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 263670
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-053r-0239000000-3b345fcc1edb1877ac34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0822 C8H11O- 1 123.0815 5.43
  137.0955 C9H13O- 1 137.0972 -12.28
  138.0878 C5H14O4- 1 138.0898 -14.09
  161.0964 C11H13O- 1 161.0972 -4.86
  161.1298 C12H17- 1 161.1336 -23.47
  174.0655 C11H10O2- 1 174.0686 -17.72
  175.0724 C11H11O2- 1 175.0765 -23.17
  187.1135 C13H15O- 1 187.1128 3.75
  187.1517 C14H19- 2 187.1492 13.18
  187.9925 C13O2- 1 187.9904 11.25
  189.0924 C12H13O2- 1 189.0921 1.62
  203.1429 C14H19O- 1 203.1441 -6.23
  214.1338 C15H18O- 1 214.1363 -11.6
  221.1572 C14H21O2- 1 221.1547 11.41
  236.1062 C13H16O4- 1 236.1054 3.24
  241.1594 C17H21O- 1 241.1598 -1.6
  252.1529 C18H20O- 1 252.152 3.52
  253.1578 C18H21O- 1 253.1598 -8.04
  255.177 C18H23O- 1 255.1754 5.98
  256.1433 C17H20O2- 1 256.1469 -14
  256.1785 C18H24O- 1 256.1833 -18.69
  257.1543 C17H21O2- 1 257.1547 -1.45
  259.1721 C17H23O2- 1 259.1704 6.83
  264.1494 C19H20O- 1 264.152 -9.68
  267.1381 C18H19O2- 1 267.1391 -3.44
  267.1771 C19H23O- 1 267.1754 6.09
  268.1506 C18H20O2- 1 268.1469 13.84
  269.1555 C18H21O2- 1 269.1547 3.01
  270.1621 C18H22O2- 1 270.1625 -1.63
  271.1718 C18H23O2- 1 271.1704 5.28
  272.1737 C18H24O2- 1 272.1782 -16.62
  273.1851 C18H25O2- 1 273.186 -3.17
  279.1742 C20H23O- 1 279.1754 -4.6
  281.1529 C19H21O2- 1 281.1547 -6.27
  282.1643 C19H22O2- 1 282.1625 6.37
  283.1706 C19H23O2- 1 283.1704 0.73
  285.1864 C19H25O2- 1 285.186 1.44
  286.1896 C19H26O2- 1 286.1938 -14.63
  287.1658 C18H23O3- 1 287.1653 1.81
  287.1977 C19H27O2- 1 287.2017 -13.75
  288.1702 C18H24O3- 1 288.1731 -10.15
  295.1699 C20H23O2- 1 295.1704 -1.37
  297.1846 C20H25O2- 1 297.186 -4.71
  298.1609 C19H22O3- 1 298.1574 11.48
  298.1887 C20H26O2- 1 298.1938 -17.23
  299.1637 C19H23O3- 1 299.1653 -5.4
  300.0364 C19H8O4- 1 300.0428 -21.25
  301.1816 C19H25O3- 1 301.1809 2.22
  303.1977 C19H27O3- 1 303.1966 3.86
  311.0745 C21H11O3- 1 311.0714 10.06
  313.182 C20H25O3- 1 313.1809 3.47
  315.1974 C20H27O3- 1 315.1966 2.74
  329.0846 C21H13O4- 1 329.0819 8.11
  329.1766 C20H25O4- 1 329.1758 2.47
  330.1773 C20H26O4- 1 330.1837 -19.35
  331.192 C20H27O4- 1 331.1915 1.42
  341.1768 C21H25O4- 1 341.1758 2.75
  359.1866 C21H27O5- 1 359.1864 0.53
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  123.0822 983.6 60
  137.0955 130 8
  138.0878 64.4 3
  161.0964 269.8 16
  161.1298 22.1 1
  174.0655 96.8 5
  175.0724 65.4 4
  187.1135 101.2 6
  187.1517 30 1
  187.9925 99.1 6
  189.0924 6874.5 424
  203.1429 43.2 2
  214.1338 110.1 6
  221.1572 206.6 12
  236.1062 156.1 9
  241.1594 68.1 4
  252.1529 110.8 6
  253.1578 228.3 14
  255.177 1208.5 74
  256.1433 131.4 8
  256.1785 113 6
  257.1543 92.1 5
  259.1721 210.3 12
  264.1494 213 13
  267.1381 66 4
  267.1771 169.9 10
  268.1506 54 3
  269.1555 964.7 59
  270.1621 64.5 3
  271.1718 1917.5 118
  272.1737 123.3 7
  273.1851 75.2 4
  279.1742 239 14
  281.1529 114.5 7
  282.1643 65.3 4
  283.1706 175.4 10
  285.1864 818.4 50
  286.1896 160 9
  287.1658 1209.4 74
  287.1977 399 24
  288.1702 118.1 7
  295.1699 79.2 4
  297.1846 1445.5 89
  298.1609 74 4
  298.1887 290.7 17
  299.1637 39.5 2
  300.0364 87.1 5
  301.1816 749.2 46
  303.1977 108.1 6
  311.0745 40.5 2
  313.182 1298.6 80
  315.1974 1882.5 116
  329.0846 46.2 2
  329.1766 143.3 8
  330.1773 43.8 2
  331.192 16194.2 999
  341.1768 192.9 11
  359.1866 8675.9 535
//