ACCESSION: MSBNK-Antwerp_Univ-METOX_N100826_B8BB
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1684
AC$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 223.0293
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 166425
MS$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$SPLASH: splash10-0080-0594000000-4e085df8f58cebc00310
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0279 C3H5O2- 1 73.0295 -22.42
105.0695 C8H9- 1 105.071 -13.85
109.0667 C7H9O- 1 109.0659 7.82
123.0813 C8H11O- 1 123.0815 -1.77
135.0803 C9H11O- 1 135.0815 -9.18
137.0946 C9H13O- 1 137.0972 -18.67
144.0913 C11H12- 1 144.0944 -21.6
149.0955 C10H13O- 1 149.0972 -11.3
151.0777 C9H11O2- 1 151.0765 8.19
159.079 C11H11O- 1 159.0815 -15.99
161.0971 C11H13O- 1 161.0972 -0.49
163.0744 C10H11O2- 1 163.0765 -12.51
163.1142 C11H15O- 1 163.1128 8.27
173.063 C11H9O2- 1 173.0608 12.68
173.0966 C12H13O- 1 173.0972 -3.51
174.0689 C11H10O2- 1 174.0686 1.77
176.0827 C11H12O2- 1 176.0843 -8.98
186.1501 C7H22O5- 1 186.1473 15.4
189.0924 C12H13O2- 1 189.0921 1.32
190.0963 C12H14O2- 1 190.0999 -18.85
201.1303 C14H17O- 1 201.1285 9.1
203.1422 C14H19O- 1 203.1441 -9.77
207.1008 C12H15O3- 1 207.1027 -9.12
225.1276 C16H17O- 1 225.1285 -3.9
227.1416 C16H19O- 1 227.1441 -11.27
241.1251 C16H17O2- 1 241.1234 7.1
243.1377 C16H19O2- 1 243.1391 -5.55
247.1756 C16H23O2- 1 247.1704 21.12
251.1434 C18H19O- 1 251.1441 -2.83
252.1509 C18H20O- 1 252.152 -4.06
253.1616 C18H21O- 1 253.1598 7.25
254.1627 C18H22O- 1 254.1676 -19.2
255.1769 C18H23O- 1 255.1754 5.79
256.1477 C17H20O2- 1 256.1469 3.24
257.1551 C17H21O2- 1 257.1547 1.67
257.1857 C18H25O- 1 257.1911 -20.94
258.1563 C17H22O2- 1 258.1625 -24.13
258.1932 C18H26O- 1 258.1989 -22.23
264.1504 C19H20O- 1 264.152 -5.73
268.1446 C18H20O2- 1 268.1469 -8.35
269.1541 C18H21O2- 1 269.1547 -2.41
270.158 C18H22O2- 1 270.1625 -16.67
271.17 C18H23O2- 1 271.1704 -1.36
272.1729 C18H24O2- 1 272.1782 -19.31
273.1856 C18H25O2- 1 273.186 -1.52
275.2017 C18H27O2- 1 275.2017 0.29
277.1553 C20H21O- 1 277.1598 -16.22
279.1396 C19H19O2- 1 279.1391 2.11
279.176 C20H23O- 1 279.1754 1.91
280.1449 C19H20O2- 1 280.1469 -6.97
280.1794 C20H24O- 1 280.1833 -13.87
283.1695 C19H23O2- 1 283.1704 -3.01
284.1738 C19H24O2- 1 284.1782 -15.46
285.1865 C19H25O2- 1 285.186 1.67
286.1908 C19H26O2- 1 286.1938 -10.64
287.1646 C18H23O3- 1 287.1653 -2.46
287.1992 C19H27O2- 1 287.2017 -8.55
295.1665 C20H23O2- 1 295.1704 -13.12
296.1393 C19H20O3- 1 296.1418 -8.46
296.1728 C20H24O2- 1 296.1782 -18.24
297.152 C19H21O3- 1 297.1496 8.01
297.1839 C20H25O2- 1 297.186 -7.01
298.158 C19H22O3- 1 298.1574 2
298.1931 C20H26O2- 1 298.1938 -2.55
299.1623 C19H23O3- 1 299.1653 -9.82
301.1822 C19H25O3- 1 301.1809 4.32
303.1936 C19H27O3- 1 303.1966 -9.84
311.1585 C20H23O3- 1 311.1653 -21.62
311.2049 C21H27O2- 1 311.2017 10.33
313.1799 C20H25O3- 1 313.1809 -3.4
314.1837 C20H26O3- 1 314.1887 -16.14
315.1975 C20H27O3- 1 315.1966 2.86
316.1685 C19H24O4- 1 316.168 1.66
323.1658 C21H23O3- 1 323.1653 1.7
324.1661 C21H24O3- 1 324.1731 -21.52
329.1743 C20H25O4- 1 329.1758 -4.67
331.1921 C20H27O4- 1 331.1915 1.98
341.1732 C21H25O4- 1 341.1758 -7.74
359.1861 C21H27O5- 1 359.1864 -0.76
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
73.0279 227.6 68
105.0695 196.8 59
109.0667 142.2 42
123.0813 2415.9 730
135.0803 135.6 40
137.0946 190 57
144.0913 82.3 24
149.0955 436.6 131
151.0777 97.6 29
159.079 66 19
161.0971 1088.5 328
163.0744 154.1 46
163.1142 34.5 10
173.063 60.7 18
173.0966 103 31
174.0689 420.3 127
176.0827 132.4 40
186.1501 56.3 17
189.0924 3305.2 999
190.0963 200 60
201.1303 93.1 28
203.1422 93.5 28
207.1008 68.9 20
225.1276 155.8 47
227.1416 192.7 58
241.1251 67.9 20
243.1377 78.3 23
247.1756 75 22
251.1434 148.2 44
252.1509 67 20
253.1616 385.7 116
254.1627 107.9 32
255.1769 667.9 201
256.1477 704.5 212
257.1551 1375.9 415
257.1857 346.9 104
258.1563 36.5 11
258.1932 127.4 38
264.1504 564.7 170
268.1446 181.5 54
269.1541 881.7 266
270.158 120.4 36
271.17 2995 905
272.1729 298 90
273.1856 371.1 112
275.2017 98.3 29
277.1553 46 13
279.1396 49 14
279.176 397.6 120
280.1449 298.2 90
280.1794 153 46
283.1695 819.8 247
284.1738 213 64
285.1865 1459.6 441
286.1908 113.3 34
287.1646 996.7 301
287.1992 290.4 87
295.1665 191.9 57
296.1393 177.8 53
296.1728 141.1 42
297.152 70.9 21
297.1839 543.9 164
298.158 168.2 50
298.1931 31.1 9
299.1623 118.9 35
301.1822 516.1 155
303.1936 31.2 9
311.1585 251.1 75
311.2049 27.2 8
313.1799 1160.7 350
314.1837 186.1 56
315.1975 1025.4 309
316.1685 222 67
323.1658 192.5 58
324.1661 66 19
329.1743 38 11
331.1921 3152.2 952
341.1732 171.4 51
359.1861 469.4 141
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