ACCESSION: MSBNK-Antwerp_Univ-METOX_N100826_9C9C
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1686
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0283
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53713
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$SPLASH: splash10-00dr-0940000000-0aa03890489ebf9b81f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0718 C7H9- 1 93.071 9.19
  93.1128 CH17O4- 1 93.1132 -4.36
  95.0516 C6H7O- 1 95.0502 14.4
  97.0638 C6H9O- 1 97.0659 -21.57
  99.0439 C5H7O2- 1 99.0452 -12.61
  107.05 C7H7O- 1 107.0502 -2.02
  123.0801 C8H11O- 1 123.0815 -11.8
  125.0597 C7H9O2- 1 125.0608 -9.08
  135.0812 C9H11O- 1 135.0815 -2.26
  137.0977 C9H13O- 1 137.0972 3.39
  145.0668 C10H9O- 1 145.0659 6.54
  161.0958 C11H13O- 1 161.0972 -8.75
  161.1417 C5H21O5- 1 161.1394 14.14
  163.1098 C11H15O- 1 163.1128 -18.53
  173.06 C11H9O2- 1 173.0608 -4.69
  173.0962 C12H13O- 1 173.0972 -5.82
  174.0679 C11H10O2- 1 174.0686 -4.45
  175.0772 C11H11O2- 1 175.0765 4.3
  187.1114 C13H15O- 1 187.1128 -7.73
  188.1165 C13H16O- 1 188.1207 -21.95
  189.088 C12H13O2- 1 189.0921 -21.96
  189.1295 C13H17O- 1 189.1285 5.44
  201.126 C14H17O- 1 201.1285 -12.46
  210.0998 C15H14O- 1 210.105 -24.83
  211.1076 C15H15O- 1 211.1128 -24.6
  217.1639 C15H21O- 1 217.1598 18.73
  219.0828 C16H11O- 1 219.0815 5.92
  220.1371 C10H20O5- 1 220.1316 24.7
  221.1537 C14H21O2- 1 221.1547 -4.33
  227.1434 C16H19O- 1 227.1441 -3.33
  229.1586 C16H21O- 1 229.1598 -5.19
  239.1413 C17H19O- 1 239.1441 -11.89
  245.1567 C16H21O2- 1 245.1547 8.02
  253.1546 C18H21O- 1 253.1598 -20.48
  255.1367 C17H19O2- 1 255.1391 -9.31
  255.1769 C18H23O- 1 255.1754 5.62
  256.1426 C17H20O2- 1 256.1469 -16.72
  257.1499 C17H21O2- 1 257.1547 -18.73
  258.1585 C17H22O2- 1 258.1625 -15.56
  259.1691 C17H23O2- 1 259.1704 -4.74
  263.1448 C19H19O- 1 263.1441 2.38
  264.142 C15H20O4- 1 264.1367 20.01
  267.1399 C18H19O2- 1 267.1391 3
  268.1446 C18H20O2- 1 268.1469 -8.52
  269.1533 C18H21O2- 1 269.1547 -5.27
  271.1655 C18H23O2- 1 271.1704 -17.9
  283.1655 C19H23O2- 1 283.1704 -17.22
  285.1842 C19H25O2- 1 285.186 -6.37
  286.1619 C18H22O3- 1 286.1574 15.46
  287.1665 C18H23O3- 1 287.1653 4.28
  301.1794 C19H25O3- 1 301.1809 -5.05
  312.1667 C20H24O3- 1 312.1731 -20.43
  317.1681 C19H25O4- 1 317.1758 -24.35
  322.1188 C20H18O4- 1 322.1211 -7.12
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  93.0718 258.4 268
  93.1128 20 20
  95.0516 123.1 127
  97.0638 32.7 33
  99.0439 74.4 77
  107.05 98.2 102
  123.0801 934.3 971
  125.0597 140.7 146
  135.0812 744.4 773
  137.0977 211.2 219
  145.0668 165.5 171
  161.0958 165.9 172
  161.1417 25.7 26
  163.1098 164.7 171
  173.06 666.1 692
  173.0962 203.2 211
  174.0679 961.1 999
  175.0772 235.8 245
  187.1114 296.2 307
  188.1165 110.4 114
  189.088 247.5 257
  189.1295 115.2 119
  201.126 114.9 119
  210.0998 81.4 84
  211.1076 50.1 52
  217.1639 16 16
  219.0828 137 142
  220.1371 22.5 23
  221.1537 46.7 48
  227.1434 361.8 376
  229.1586 171.6 178
  239.1413 69.8 72
  245.1567 137 142
  253.1546 252.9 262
  255.1367 64.2 66
  255.1769 180.1 187
  256.1426 235.1 244
  257.1499 81.9 85
  258.1585 20.2 20
  259.1691 112.1 116
  263.1448 43.5 45
  264.142 152.2 158
  267.1399 37.1 38
  268.1446 17.4 18
  269.1533 84.8 88
  271.1655 64 66
  283.1655 62.6 65
  285.1842 87.9 91
  286.1619 126 131
  287.1665 101.2 105
  301.1794 60 62
  312.1667 66.9 69
  317.1681 60.8 63
  322.1188 75.2 78
//