ACCESSION: MSBNK-Antwerp_Univ-METOX_N100807_F638
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 92-415
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 338.3428
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 78643
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$SPLASH: splash10-03dl-0129000000-fe7c849f76dce0a4dd4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0652 C6H9O+ 1 97.0648 4.09
  99.0809 C6H11O+ 1 99.0804 4.32
  109.0651 C7H9O+ 1 109.0648 2.78
  115.0522 C9H7+ 1 115.0542 -17.4
  123.0779 C8H11O+ 1 123.0804 -20.28
  141.0673 C11H9+ 1 141.0699 -18.23
  145.1015 C11H13+ 1 145.1012 1.95
  147.081 C10H11O+ 1 147.0804 3.8
  149.0955 C10H13O+ 1 149.0961 -3.94
  155.0854 C12H11+ 1 155.0855 -0.51
  157.0993 C12H13+ 1 157.1012 -11.98
  159.0814 C11H11O+ 1 159.0804 5.76
  159.1177 C12H15+ 1 159.1168 5.2
  169.0652 C12H9O+ 1 169.0648 2.34
  171.115 C13H15+ 1 171.1168 -10.63
  173.0983 C12H13O+ 1 173.0961 12.89
  175.1106 C12H15O+ 1 175.1117 -6.78
  179.0856 C14H11+ 1 179.0855 0.49
  189.1261 C13H17O+ 1 189.1274 -6.98
  193.0845 C11H13O3+ 1 193.0859 -7.21
  193.1033 C15H13+ 2 193.1012 11.07
  195.1146 C15H15+ 1 195.1168 -11.2
  197.1342 C15H17+ 2 197.1325 8.63
  197.153 C12H21O2+ 1 197.1536 -2.91
  203.1055 C13H15O2+ 1 203.1067 -5.59
  219.1218 C10H19O5+ 2 219.1227 -3.98
  223.1074 C16H15O+ 1 223.1117 -19.43
  223.1507 C17H19+ 2 223.1481 11.61
  229.1185 C15H17O2+ 1 229.1223 -16.79
  229.1558 C16H21O+ 1 229.1587 -12.41
  233.1349 C18H17+ 2 233.1325 10.36
  237.1285 C17H17O+ 1 237.1274 4.66
  239.144 C17H19O+ 1 239.143 3.97
  239.178 C18H23+ 1 239.1794 -5.77
  241.1554 C17H21O+ 1 241.1587 -13.76
  246.1364 C19H18+ 1 246.1403 -15.77
  250.0824 C13H14O5+ 2 250.0836 -4.86
  251.1823 C19H23+ 2 251.1794 11.29
  253.1578 C18H21O+ 1 253.1587 -3.62
  255.1758 C18H23O+ 1 255.1743 5.71
  256.1207 C20H16+ 1 256.1247 -15.42
  257.1536 C17H21O2+ 1 257.1536 -0.08
  257.1906 C18H25O+ 1 257.19 2.25
  267.1739 C19H23O+ 1 267.1743 -1.78
  279.1744 C20H23O+ 1 279.1743 0.13
  281.1468 C19H21O2+ 1 281.1536 -24.08
  284.1741 C19H24O2+ 1 284.1771 -10.63
  285.1823 C19H25O2+ 1 285.1849 -9.22
  289.1603 C21H21O+ 1 289.1587 5.58
  297.1851 C20H25O2+ 1 297.1849 0.79
  298.1847 C16H26O5+ 1 298.1775 24.19
  299.1647 C19H23O3+ 1 299.1642 1.92
  300.1661 C19H24O3+ 1 300.172 -19.78
  301.1764 C19H25O3+ 1 301.1798 -11.41
  307.1701 C21H23O2+ 1 307.1693 2.73
  313.1747 C20H25O3+ 1 313.1798 -16.21
  314.183 C20H26O3+ 1 314.1876 -14.68
  315.1967 C20H27O3+ 1 315.1955 3.79
  316.196 C20H28O3+ 1 316.2033 -23.12
  325.179 C21H25O3+ 1 325.1798 -2.62
  326.1799 C21H26O3+ 1 326.1876 -23.64
  343.1896 C21H27O4+ 1 343.1904 -2.31
  344.1954 C21H28O4+ 1 344.1982 -8.25
  361.2015 C21H29O5+ 1 361.201 1.43
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  97.0652 106.8 18
  99.0809 72.2 12
  109.0651 219.2 38
  115.0522 92.2 16
  123.0779 146.8 25
  141.0673 77.1 13
  145.1015 312.1 55
  147.081 243 42
  149.0955 228.9 40
  155.0854 64.1 11
  157.0993 191.4 33
  159.0814 19.6 3
  159.1177 89.4 15
  169.0652 98.7 17
  171.115 83 14
  173.0983 50.4 8
  175.1106 128.8 22
  179.0856 44 7
  189.1261 33 5
  193.0845 118.4 20
  193.1033 67.5 11
  195.1146 156.4 27
  197.1342 59.3 10
  197.153 21.1 3
  203.1055 73.7 12
  219.1218 163.8 28
  223.1074 71.4 12
  223.1507 49.7 8
  229.1185 70.5 12
  229.1558 93.3 16
  233.1349 28.1 4
  237.1285 160.3 28
  239.144 163.3 28
  239.178 73.3 12
  241.1554 174.4 30
  246.1364 122 21
  250.0824 89.8 15
  251.1823 65.3 11
  253.1578 71 12
  255.1758 181.9 32
  256.1207 43.8 7
  257.1536 67.4 11
  257.1906 96.8 17
  267.1739 209.2 36
  279.1744 436.1 76
  281.1468 134 23
  284.1741 176.3 31
  285.1823 94 16
  289.1603 183.3 32
  297.1851 203.4 35
  298.1847 45.6 8
  299.1647 500.5 88
  300.1661 133.5 23
  301.1764 143.3 25
  307.1701 141 24
  313.1747 55.6 9
  314.183 259.1 45
  315.1967 915.5 161
  316.196 65.1 11
  325.179 759.2 133
  326.1799 192 33
  343.1896 3678.6 648
  344.1954 532.5 93
  361.2015 5664.3 999
//