ACCESSION: MSBNK-Antwerp_Univ-METOX_N100406_EF88
RECORD_TITLE: Nandrolone; 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 1004
CH$NAME: Nandrolone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C18H26O2
CH$EXACT_MASS: 274.1933
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34
CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
CH$LINK: CAS
434-22-0
CH$LINK: CHEBI
7466
CH$LINK: KEGG
C07254
CH$LINK: LIPIDMAPS
LMST02010044
CH$LINK: PUBCHEM
CID:9904
CH$LINK: INCHIKEY
NPAGDVCDWIYMMC-IZPLOLCNSA-N
CH$LINK: CHEMSPIDER
9520
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1057
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$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 275.2017
MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 272994
MS$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$SPLASH: splash10-0a5a-3910000000-43a15a55babde41d4812
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.05 C4H7O+ 1 71.0491 12.08
77.0377 C6H5+ 1 77.0386 -11.56
79.0547 C6H7+ 1 79.0542 6.09
81.0698 C6H9+ 1 81.0699 -0.61
83.0494 C5H7O+ 1 83.0491 3.69
91.0549 C7H7+ 1 91.0542 7.34
93.0699 C7H9+ 1 93.0699 0.26
95.0497 C6H7O+ 1 95.0491 5.8
95.0864 C7H11+ 1 95.0855 9.15
97.0658 C6H9O+ 1 97.0648 10.57
105.0699 C8H9+ 1 105.0699 0.58
107.0486 C7H7O+ 1 107.0491 -5.09
107.0854 C8H11+ 1 107.0855 -1.54
109.0648 C7H9O+ 1 109.0648 0.3
109.0989 C8H13+ 1 109.1012 -21.25
110.1295 C5H18O2+ 1 110.1301 -5.51
111.0809 C7H11O+ 1 111.0804 4.14
111.1143 C8H15+ 1 111.1168 -22.5
115.0532 C9H7+ 1 115.0542 -8.64
117.0694 C9H9+ 1 117.0699 -4.37
119.0858 C9H11+ 1 119.0855 2.1
121.1015 C9H13+ 1 121.1012 2.4
123.0805 C8H11O+ 1 123.0804 0.41
123.1156 C9H15+ 1 123.1168 -10.34
128.0636 C10H8+ 1 128.0621 12.05
129.071 C10H9+ 1 129.0699 8.73
131.0848 C10H11+ 1 131.0855 -5.72
131.143 C8H19O+ 1 131.143 -0.2
133.0674 C9H9O+ 1 133.0648 19.89
133.102 C10H13+ 1 133.1012 6.16
135.0807 C9H11O+ 1 135.0804 2.12
135.1172 C10H15+ 1 135.1168 3.03
141.0674 C11H9+ 1 141.0699 -17.48
143.0859 C11H11+ 1 143.0855 2.3
145.1017 C11H13+ 1 145.1012 3.43
146.1083 C11H14+ 1 146.109 -4.77
147.0787 C10H11O+ 1 147.0804 -11.54
147.1159 C11H15+ 1 147.1168 -6.38
149.0973 C10H13O+ 1 149.0961 7.91
149.1323 C11H17+ 1 149.1325 -1.48
153.0714 C12H9+ 1 153.0699 9.88
155.0848 C12H11+ 1 155.0855 -4.75
156.093 C12H12+ 1 156.0934 -2.48
157.1011 C12H13+ 1 157.1012 -0.53
159.1159 C12H15+ 1 159.1168 -5.64
161.096 C11H13O+ 1 161.0961 -0.32
161.1316 C12H17+ 1 161.1325 -5.18
163.1115 C11H15O+ 1 163.1117 -1.44
168.0928 C13H12+ 1 168.0934 -3.57
169.102 C13H13+ 1 169.1012 4.79
170.1106 C13H14+ 1 170.109 9.13
171.117 C13H15+ 1 171.1168 0.9
172.0877 C12H12O+ 1 172.0883 -3.05
172.1226 C13H16+ 1 172.1247 -11.69
173.1324 C13H17+ 1 173.1325 -0.3
175.1118 C12H15O+ 1 175.1117 0.49
175.1506 C13H19+ 1 175.1481 14.4
177.1265 C12H17O+ 1 177.1274 -4.83
183.1158 C14H15+ 1 183.1168 -5.39
184.1204 C14H16+ 1 184.1247 -23.35
185.1318 C14H17+ 1 185.1325 -3.67
186.1362 C14H18+ 1 186.1403 -22.2
187.1479 C14H19+ 1 187.1481 -1.41
189.1295 C13H17O+ 1 189.1274 11.18
191.1427 C13H19O+ 1 191.143 -1.67
195.1122 C15H15+ 1 195.1168 -23.47
196.1285 C15H16+ 1 196.1247 19.71
197.1328 C15H17+ 1 197.1325 1.55
198.1397 C15H18+ 1 198.1403 -3.15
199.1481 C15H19+ 1 199.1481 -0.15
200.1525 C15H20+ 1 200.156 -17.18
201.1274 C14H17O+ 1 201.1274 0.18
203.1422 C14H19O+ 1 203.143 -4.16
204.1502 C14H20O+ 1 204.1509 -3.19
210.1421 C16H18+ 1 210.1403 8.78
211.1485 C16H19+ 1 211.1481 1.65
213.1628 C16H21+ 1 213.1638 -4.63
215.1412 C15H19O+ 1 215.143 -8.64
217.158 C15H21O+ 1 217.1587 -3.37
228.1525 C16H20O+ 1 228.1509 6.99
229.1608 C16H21O+ 1 229.1587 9.28
229.1963 C17H25+ 1 229.1951 5.22
231.1764 C16H23O+ 1 231.1743 9.08
239.1795 C18H23+ 1 239.1794 0.21
255.1698 C18H23O+ 1 255.1743 -17.85
257.19 C18H25O+ 1 257.19 -0.06
258.1914 C18H26O+ 1 258.1978 -24.87
275.2016 C18H27O2+ 1 275.2006 3.65
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
71.05 52.6 5
77.0377 83.1 9
79.0547 2100.7 239
81.0698 2771.9 316
83.0494 5280.8 602
91.0549 1947.9 222
93.0699 3432.3 391
95.0497 121.2 13
95.0864 2113.9 240
97.0658 214.5 24
105.0699 2833.7 323
107.0486 1134.5 129
107.0854 1446.9 164
109.0648 8762.7 999
109.0989 471.1 53
110.1295 33 3
111.0809 128.5 14
111.1143 155.2 17
115.0532 42.2 4
117.0694 1148.5 130
119.0858 1291.7 147
121.1015 1096.7 125
123.0805 266.6 30
123.1156 99.6 11
128.0636 127 14
129.071 1083.8 123
131.0848 874.8 99
131.143 196.8 22
133.0674 430.7 49
133.102 1356.9 154
135.0807 347 39
135.1172 1809.3 206
141.0674 296.5 33
143.0859 737.3 84
145.1017 2497.1 284
146.1083 166 18
147.0787 230.3 26
147.1159 2518.6 287
149.0973 972.4 110
149.1323 699.4 79
153.0714 80 9
155.0848 245.1 27
156.093 75.3 8
157.1011 1118.6 127
159.1159 1431 163
161.096 708.8 80
161.1316 446.1 50
163.1115 1519.4 173
168.0928 55 6
169.102 276.6 31
170.1106 129 14
171.117 488.2 55
172.0877 42.9 4
172.1226 117.1 13
173.1324 159 18
175.1118 203.2 23
175.1506 143.9 16
177.1265 143.7 16
183.1158 981.4 111
184.1204 27.2 3
185.1318 1494.7 170
186.1362 81 9
187.1479 1138.1 129
189.1295 96 10
191.1427 120.1 13
195.1122 214.5 24
196.1285 27.2 3
197.1328 1212.2 138
198.1397 170.2 19
199.1481 1070.4 122
200.1525 103.8 11
201.1274 666.7 76
203.1422 90.8 10
204.1502 26.1 2
210.1421 344.5 39
211.1485 71.3 8
213.1628 685.5 78
215.1412 245.7 28
217.158 165.4 18
228.1525 69.1 7
229.1608 39.5 4
229.1963 31.1 3
231.1764 522 59
239.1795 2190 249
255.1698 32.7 3
257.19 1560.7 177
258.1914 96.3 10
275.2016 2026 230
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