ACCESSION: MSBNK-Antwerp_Univ-METOX_N100807_EF88
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-363
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$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 338.3425
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 78812
MS$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$SPLASH: splash10-02bg-1696000000-0006bd7c2a5fa46a87c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0539 C6H7+ 1 79.0542 -4.42
81.069 C6H9+ 1 81.0699 -11.43
83.0479 C5H7O+ 1 83.0491 -14.55
91.0536 C7H7+ 1 91.0542 -6.6
93.0714 C7H9+ 1 93.0699 16.04
101.0577 C5H9O2+ 1 101.0597 -19.44
105.0321 C7H5O+ 1 105.0335 -12.79
105.0692 C8H9+ 1 105.0699 -6.86
107.0465 C7H7O+ 1 107.0491 -24.31
109.0642 C7H9O+ 1 109.0648 -5.69
111.0795 C7H11O+ 1 111.0804 -8.77
118.1216 C3H18O4+ 1 118.12 13.97
121.0643 C8H9O+ 1 121.0648 -4.42
121.0991 C9H13+ 1 121.1012 -17.53
123.0798 C8H11O+ 1 123.0804 -4.91
129.0158 C5H5O4+ 1 129.0182 -18.83
131.0843 C10H11+ 1 131.0855 -9.1
135.0773 C9H11O+ 1 135.0804 -23.2
143.0847 C11H11+ 1 143.0855 -5.72
145.1017 C11H13+ 1 145.1012 3.41
155.0833 C12H11+ 1 155.0855 -14.55
157.1008 C12H13+ 1 157.1012 -2.25
161.0949 C11H13O+ 1 161.0961 -7.39
163.112 C11H15O+ 1 163.1117 1.87
169.099 C13H13+ 1 169.1012 -12.7
171.0796 C12H11O+ 1 171.0804 -4.66
171.117 C13H15+ 1 171.1168 0.82
173.13 C13H17+ 1 173.1325 -14.17
175.1094 C12H15O+ 1 175.1117 -13.17
177.1247 C12H17O+ 1 177.1274 -15.23
179.0857 C14H11+ 1 179.0855 0.83
181.1008 C14H13+ 1 181.1012 -1.89
183.1142 C14H15+ 1 183.1168 -14.59
185.0953 C13H13O+ 1 185.0961 -4.51
185.1327 C14H17+ 1 185.1325 1.13
187.1091 C13H15O+ 1 187.1117 -14.08
189.0903 C12H13O2+ 1 189.091 -3.55
189.1288 C13H17O+ 1 189.1274 7.27
193.0998 C15H13+ 1 193.1012 -7.17
194.0723 C14H10O+ 1 194.0726 -1.53
197.1309 C15H17+ 1 197.1325 -8.23
199.1081 C14H15O+ 1 199.1117 -18.08
201.091 C13H13O2+ 1 201.091 -0.13
203.1037 C13H15O2+ 1 203.1067 -14.59
207.1177 C16H15+ 2 207.1168 4.17
208.1212 C16H16+ 1 208.1247 -16.41
209.1332 C16H17+ 2 209.1325 3.67
215.1054 C14H15O2+ 1 215.1067 -5.93
221.1293 C17H17+ 1 221.1325 -14.23
222.1022 C16H14O+ 1 222.1039 -7.52
222.1421 C17H18+ 2 222.1403 7.99
223.1479 C17H19+ 1 223.1481 -1.13
225.1297 C16H17O+ 1 225.1274 10.43
227.139 C16H19O+ 1 227.143 -17.64
229.1205 C15H17O2+ 1 229.1223 -7.98
229.1621 C16H21O+ 1 229.1587 14.7
232.0738 C13H12O4+ 1 232.073 3.32
233.1281 C18H17+ 1 233.1325 -18.72
235.1461 C18H19+ 1 235.1481 -8.83
237.1255 C17H17O+ 1 237.1274 -7.89
239.1394 C17H19O+ 1 239.143 -15.19
239.1809 C18H23+ 2 239.1794 6.2
240.153 C17H20O+ 1 240.1509 8.72
241.1603 C17H21O+ 1 241.1587 6.76
241.1963 C18H25+ 2 241.1951 5.21
241.2184 C15H29O2+ 1 241.2162 8.91
242.1248 C16H18O2+ 1 242.1301 -22.1
248.1192 C18H16O+ 1 248.1196 -1.46
251.1437 C18H19O+ 1 251.143 2.58
253.1578 C18H21O+ 1 253.1587 -3.41
254.1643 C18H22O+ 1 254.1665 -8.78
255.1716 C18H23O+ 1 255.1743 -10.8
256.1806 C18H24O+ 1 256.1822 -6.12
257.1885 C18H25O+ 1 257.19 -5.85
261.1627 C20H21+ 1 261.1638 -4
263.141 C19H19O+ 1 263.143 -7.68
265.1622 C19H21O+ 1 265.1587 13.2
267.1547 C15H23O4+ 1 267.1591 -16.55
270.1633 C18H22O2+ 1 270.1614 6.96
277.1626 C20H21O+ 1 277.1587 14.09
279.1338 C19H19O2+ 1 279.138 -14.73
279.1738 C20H23O+ 1 279.1743 -1.89
281.1518 C19H21O2+ 1 281.1536 -6.31
283.1319 C18H19O3+ 1 283.1329 -3.46
283.1663 C19H23O2+ 1 283.1693 -10.31
285.1514 C18H21O3+ 1 285.1485 10.22
290.1642 C21H22O+ 1 290.1665 -8.01
292.1461 C20H20O2+ 1 292.1458 1.22
295.1652 C20H23O2+ 1 295.1693 -13.63
297.1844 C20H25O2+ 1 297.1849 -1.71
298.189 C20H26O2+ 1 298.1927 -12.35
299.1627 C19H23O3+ 1 299.1642 -4.93
300.1688 C19H24O3+ 1 300.172 -10.5
301.1754 C19H25O3+ 1 301.1798 -14.64
307.1663 C21H23O2+ 1 307.1693 -9.68
308.0131 C20H4O4+ 1 308.0104 8.59
313.1782 C20H25O3+ 1 313.1798 -5.2
315.1976 C20H27O3+ 1 315.1955 6.67
325.1806 C21H25O3+ 1 325.1798 2.54
326.1836 C21H26O3+ 1 326.1876 -12.44
343.1905 C21H27O4+ 1 343.1904 0.34
361.2011 C21H29O5+ 1 361.201 0.38
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
79.0539 140.6 68
81.069 120.9 58
83.0479 86.7 42
91.0536 387.1 188
93.0714 259.9 126
101.0577 55.1 26
105.0321 258.8 125
105.0692 185.9 90
107.0465 112 54
109.0642 280.6 136
111.0795 216.1 104
118.1216 94.5 45
121.0643 260.3 126
121.0991 114.6 55
123.0798 117.1 56
129.0158 331.9 161
131.0843 394.3 191
135.0773 83.8 40
143.0847 169 82
145.1017 309.7 150
155.0833 320.4 155
157.1008 218.6 106
161.0949 67.6 32
163.112 110.3 53
169.099 226.2 109
171.0796 67.7 32
171.117 264.3 128
173.13 35.5 17
175.1094 202.4 98
177.1247 44.9 21
179.0857 37.3 18
181.1008 92.7 45
183.1142 240 116
185.0953 65.2 31
185.1327 237.2 115
187.1091 41.4 20
189.0903 167.6 81
189.1288 115.3 56
193.0998 69.1 33
194.0723 99.5 48
197.1309 229.2 111
199.1081 268.1 130
201.091 161 78
203.1037 73.5 35
207.1177 593.3 288
208.1212 84.2 40
209.1332 422.3 205
215.1054 79.1 38
221.1293 42.3 20
222.1022 165.8 80
222.1421 36.4 17
223.1479 408.3 198
225.1297 22 10
227.139 369.1 179
229.1205 185.4 90
229.1621 75.9 36
232.0738 88.7 43
233.1281 53.2 25
235.1461 174.7 84
237.1255 81.2 39
239.1394 208.5 101
239.1809 140.4 68
240.153 227.4 110
241.1603 267.1 129
241.1963 111.6 54
241.2184 29.4 14
242.1248 37.4 18
248.1192 163.3 79
251.1437 104.3 50
253.1578 541.1 262
254.1643 109.9 53
255.1716 235 114
256.1806 63.1 30
257.1885 42 20
261.1627 196.2 95
263.141 481.8 234
265.1622 96.3 46
267.1547 203 98
270.1633 80.5 39
277.1626 85.1 41
279.1338 67.8 32
279.1738 347.1 168
281.1518 100 48
283.1319 44.3 21
283.1663 63 30
285.1514 90 43
290.1642 77.2 37
292.1461 59.3 28
295.1652 46.7 22
297.1844 668.1 324
298.189 146 70
299.1627 512.8 249
300.1688 172.6 83
301.1754 87.7 42
307.1663 92.6 45
308.0131 31.2 15
313.1782 148.6 72
315.1976 1457.9 708
325.1806 1203.1 584
326.1836 156.1 75
343.1905 2056.2 999
361.2011 829.1 402
//
