ACCESSION: MSBNK-Antwerp_Univ-METOX_N100807_FB57
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-319
AC$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 338.343
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61271
MS$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$SPLASH: splash10-054p-2930000000-99736a409a2d55a69da8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0391 C6H5+ 1 77.0386 6.2
79.0531 C6H7+ 1 79.0542 -14.33
83.0488 C5H7O+ 1 83.0491 -4.5
87.0427 C4H7O2+ 1 87.0441 -15.9
91.0539 C7H7+ 1 91.0542 -4.03
93.0706 C7H9+ 1 93.0699 8.24
95.0851 C7H11+ 1 95.0855 -4.44
97.0638 C6H9O+ 1 97.0648 -10.63
101.0578 C5H9O2+ 1 101.0597 -19.11
105.0701 C8H9+ 1 105.0699 2.59
107.0837 C8H11+ 1 107.0855 -16.76
109.0647 C7H9O+ 1 109.0648 -1.13
110.0704 C7H10O+ 1 110.0726 -20.31
115.0551 C9H7+ 1 115.0542 7.21
117.0692 C9H9+ 1 117.0699 -5.36
119.0853 C9H11+ 1 119.0855 -1.66
121.0653 C8H9O+ 1 121.0648 4.55
127.0545 C10H7+ 1 127.0542 2.05
128.0611 C10H8+ 1 128.0621 -7.41
129.0681 C10H9+ 1 129.0699 -13.4
131.0858 C10H11+ 1 131.0855 2.19
133.0639 C9H9O+ 1 133.0648 -6.53
141.0694 C11H9+ 1 141.0699 -3.29
142.0754 C11H10+ 1 142.0777 -16.37
143.0859 C11H11+ 1 143.0855 2.43
145.1025 C11H13+ 1 145.1012 9.35
147.0791 C10H11O+ 1 147.0804 -9.39
153.069 C12H9+ 1 153.0699 -6.02
155.0864 C12H11+ 1 155.0855 5.42
158.0723 C11H10O+ 1 158.0726 -2.11
159.0805 C11H11O+ 1 159.0804 0.14
159.1145 C12H15+ 1 159.1168 -14.87
161.0966 C11H13O+ 1 161.0961 3.12
163.077 C10H11O2+ 1 163.0754 10
163.1122 C11H15O+ 1 163.1117 2.65
165.0722 C13H9+ 2 165.0699 14.09
167.0853 C13H11+ 1 167.0855 -1.14
168.0922 C13H12+ 1 168.0934 -6.95
169.0976 C13H13+ 1 169.1012 -21.01
171.0786 C12H11O+ 1 171.0804 -10.47
171.116 C13H15+ 1 171.1168 -4.56
173.131 C13H17+ 1 173.1325 -8.26
178.0791 C14H10+ 1 178.0777 7.69
180.0918 C14H12+ 1 180.0934 -8.54
181.1031 C14H13+ 2 181.1012 10.67
182.1095 C14H14+ 1 182.109 2.73
183.0767 C13H11O+ 1 183.0804 -20.22
183.1165 C14H15+ 1 183.1168 -1.71
185.1333 C14H17+ 1 185.1325 4.67
192.091 C15H12+ 1 192.0934 -12.46
193.102 C15H13+ 1 193.1012 4.2
195.0782 C14H11O+ 1 195.0804 -11.4
195.1174 C15H15+ 1 195.1168 3.17
196.1246 C15H16+ 1 196.1247 -0.18
198.1365 C15H18+ 1 198.1403 -19.36
199.1123 C14H15O+ 1 199.1117 2.79
204.0896 C16H12+ 1 204.0934 -18.34
205.0966 C16H13+ 1 205.1012 -22.43
207.1128 C16H15+ 1 207.1168 -19.27
209.1295 C16H17+ 1 209.1325 -14.4
211.1505 C16H19+ 2 211.1481 11.47
212.1164 C15H16O+ 1 212.1196 -15.12
213.1242 C15H17O+ 1 213.1274 -15.16
215.0812 C17H11+ 1 215.0855 -20.06
215.1417 C15H19O+ 1 215.143 -6.41
218.1055 C17H14+ 1 218.109 -16.22
219.1119 C17H15+ 1 219.1168 -22.5
223.113 C16H15O+ 1 223.1117 5.62
223.1487 C17H19+ 2 223.1481 2.66
224.1203 C16H16O+ 1 224.1196 3.11
225.1304 C16H17O+ 1 225.1274 13.23
226.1325 C16H18O+ 1 226.1352 -12.06
227.1096 C15H15O2+ 1 227.1067 13.18
227.1413 C16H19O+ 1 227.143 -7.71
227.1755 C17H23+ 1 227.1794 -17.21
228.0959 C18H12+ 2 228.0934 11.11
229.1557 C16H21O+ 1 229.1587 -12.94
234.1013 C17H14O+ 1 234.1039 -11.01
235.1475 C18H19+ 1 235.1481 -2.52
239.1467 C17H19O+ 1 239.143 15.41
240.15 C17H20O+ 1 240.1509 -3.55
241.1205 C16H17O2+ 1 241.1223 -7.32
241.1579 C17H21O+ 1 241.1587 -3.41
250.0975 C17H14O2+ 1 250.0988 -5.3
251.1445 C18H19O+ 1 251.143 5.97
253.1592 C18H21O+ 1 253.1587 2.11
254.1622 C18H22O+ 1 254.1665 -16.93
257.1516 C17H21O2+ 1 257.1536 -7.78
266.1655 C19H22O+ 1 266.1665 -3.77
269.1566 C18H21O2+ 1 269.1536 11.04
274.1315 C20H18O+ 1 274.1352 -13.69
279.1736 C20H23O+ 1 279.1743 -2.6
285.1838 C19H25O2+ 1 285.1849 -3.74
299.1627 C19H23O3+ 1 299.1642 -4.76
301.1756 C19H25O3+ 1 301.1798 -13.99
315.1909 C20H27O3+ 1 315.1955 -14.38
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
77.0391 162.8 157
79.0531 101.5 98
83.0488 355.1 343
87.0427 28.5 27
91.0539 984.5 952
93.0706 184.1 178
95.0851 175.1 169
97.0638 1033 999
101.0578 36.7 35
105.0701 371.9 359
107.0837 179.5 173
109.0647 606.2 586
110.0704 92 88
115.0551 181.9 175
117.0692 372.4 360
119.0853 31.1 30
121.0653 682 659
127.0545 188.2 182
128.0611 452.3 437
129.0681 536 518
131.0858 434.4 420
133.0639 58.2 56
141.0694 376 363
142.0754 208.4 201
143.0859 783.6 757
145.1025 540.4 522
147.0791 291.4 281
153.069 36.7 35
155.0864 434.2 419
158.0723 202.1 195
159.0805 56 54
159.1145 168.6 163
161.0966 237.4 229
163.077 73.2 70
163.1122 272.8 263
165.0722 65.3 63
167.0853 98.7 95
168.0922 165 159
169.0976 70.8 68
171.0786 236.5 228
171.116 123.2 119
173.131 42.7 41
178.0791 197.1 190
180.0918 175.9 170
181.1031 118.7 114
182.1095 239.8 231
183.0767 76.1 73
183.1165 223.3 215
185.1333 44.3 42
192.091 384 371
193.102 273.9 264
195.0782 121.8 117
195.1174 166.9 161
196.1246 134.3 129
198.1365 103.9 100
199.1123 210.2 203
204.0896 54 52
205.0966 120.8 116
207.1128 306.9 296
209.1295 136.7 132
211.1505 47 45
212.1164 109.8 106
213.1242 273.3 264
215.0812 68.1 65
215.1417 37.2 35
218.1055 155.2 150
219.1119 38 36
223.113 348 336
223.1487 152.1 147
224.1203 60.2 58
225.1304 186.7 180
226.1325 139.8 135
227.1096 73.3 70
227.1413 51.6 49
227.1755 41.4 40
228.0959 105.1 101
229.1557 132.8 128
234.1013 60 58
235.1475 50.5 48
239.1467 71.8 69
240.15 163.1 157
241.1205 169.1 163
241.1579 99.1 95
250.0975 113.7 109
251.1445 135.6 131
253.1592 111.9 108
254.1622 83.2 80
257.1516 85.6 82
266.1655 22.5 21
269.1566 50.4 48
274.1315 113.4 109
279.1736 76.2 73
285.1838 231.6 224
299.1627 50 48
301.1756 59.4 57
315.1909 61.6 59
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