ACCESSION: MSBNK-Antwerp_Univ-METOX_N100406_F638
RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1688
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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 275.2012
MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 331788
MS$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$SPLASH: splash10-056r-1890000000-05b9731df16e88cc8872
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0477 C4H7O+ 1 71.0491 -19.81
75.0218 C6H3+ 1 75.0229 -14.72
77.0385 C6H5+ 1 77.0386 -1.18
79.0553 C6H7+ 1 79.0542 13.33
81.0703 C6H9+ 1 81.0699 5.56
83.0492 C5H7O+ 1 83.0491 1.17
83.0852 C6H11+ 1 83.0855 -3.64
91.0544 C7H7+ 1 91.0542 1.38
93.0694 C7H9+ 1 93.0699 -4.84
95.0863 C7H11+ 1 95.0855 7.71
97.0641 C6H9O+ 1 97.0648 -7.56
99.0782 C6H11O+ 1 99.0804 -23.09
105.0701 C8H9+ 1 105.0699 1.69
107.0481 C7H7O+ 1 107.0491 -9.57
107.0855 C8H11+ 1 107.0855 0.04
109.0649 C7H9O+ 1 109.0648 1.4
109.0996 C8H13+ 1 109.1012 -14.58
117.0691 C9H9+ 1 117.0699 -6.58
119.0847 C9H11+ 1 119.0855 -6.93
121.1017 C9H13+ 1 121.1012 4.1
123.0789 C8H11O+ 1 123.0804 -12.28
126.1016 C8H14O+ 1 126.1039 -18.47
131.0846 C10H11+ 1 131.0855 -6.92
133.0639 C9H9O+ 1 133.0648 -6.6
133.1014 C10H13+ 1 133.1012 1.6
135.0801 C9H11O+ 1 135.0804 -2.55
135.116 C10H15+ 1 135.1168 -5.89
137.0973 C9H13O+ 1 137.0961 8.94
139.1113 C9H15O+ 1 139.1117 -3.43
141.0687 C11H9+ 1 141.0699 -8.01
143.0851 C11H11+ 1 143.0855 -2.84
145.1022 C11H13+ 1 145.1012 6.95
147.081 C10H11O+ 1 147.0804 3.54
147.1173 C11H15+ 1 147.1168 3.54
149.0966 C10H13O+ 1 149.0961 3.73
149.1336 C11H17+ 1 149.1325 7.84
150.1373 C11H18+ 1 150.1403 -20.3
157.1021 C12H13+ 1 157.1012 5.82
159.077 C11H11O+ 1 159.0804 -21.73
159.1177 C12H15+ 1 159.1168 5.71
161.0952 C11H13O+ 1 161.0961 -5.83
161.1314 C12H17+ 1 161.1325 -6.67
163.112 C11H15O+ 1 163.1117 1.46
164.1158 C11H16O+ 1 164.1196 -23.07
167.0884 C13H11+ 1 167.0855 16.96
169.0997 C13H13+ 1 169.1012 -8.72
171.1165 C13H15+ 1 171.1168 -1.96
173.1332 C13H17+ 1 173.1325 4.37
175.1111 C12H15O+ 1 175.1117 -3.93
175.1495 C13H19+ 1 175.1481 7.99
177.1264 C12H17O+ 1 177.1274 -5.6
181.1 C14H13+ 1 181.1012 -6.77
183.1167 C14H15+ 1 183.1168 -0.55
184.1213 C14H16+ 1 184.1247 -18.26
185.132 C14H17+ 1 185.1325 -2.57
187.1127 C13H15O+ 1 187.1117 4.95
187.1493 C14H19+ 1 187.1481 6.33
191.1426 C13H19O+ 1 191.143 -2.2
197.132 C15H17+ 1 197.1325 -2.17
198.1379 C15H18+ 1 198.1403 -11.95
199.1489 C15H19+ 1 199.1481 3.78
200.1511 C15H20+ 1 200.156 -24.48
201.1254 C14H17O+ 1 201.1274 -9.8
201.167 C15H21+ 1 201.1638 16
203.1428 C14H19O+ 1 203.143 -1.17
205.1568 C14H21O+ 1 205.1587 -9.28
210.1369 C16H18+ 1 210.1403 -15.95
211.1467 C16H19+ 1 211.1481 -6.69
213.1636 C16H21+ 1 213.1638 -0.67
214.1373 C15H18O+ 1 214.1352 9.92
215.0883 C17H11+ 1 215.0855 12.73
215.1803 C16H23+ 1 215.1794 3.87
224.1546 C17H20+ 1 224.156 -6.09
229.1952 C17H25+ 1 229.1951 0.47
231.1721 C16H23O+ 1 231.1743 -9.8
232.1765 C16H24O+ 1 232.1822 -24.51
239.18 C18H23+ 1 239.1794 2.25
240.184 C18H24+ 1 240.1873 -13.63
257.1902 C18H25O+ 1 257.19 0.88
275.2011 C18H27O2+ 1 275.2006 1.93
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
71.0477 70.5 3
75.0218 153.6 6
77.0385 105.3 4
79.0553 625.4 27
81.0703 1950.3 85
83.0492 2072.4 91
83.0852 300 13
91.0544 1175.3 51
93.0694 998.4 43
95.0863 675.3 29
97.0641 132.7 5
99.0782 150.9 6
105.0701 763.8 33
107.0481 1210.6 53
107.0855 1241.7 54
109.0649 5716.1 251
109.0996 617.5 27
117.0691 289.7 12
119.0847 399.8 17
121.1017 1053.6 46
123.0789 236.9 10
126.1016 104.9 4
131.0846 987.8 43
133.0639 47.1 2
133.1014 456.4 20
135.0801 856.5 37
135.116 1455.9 64
137.0973 121.4 5
139.1113 63.3 2
141.0687 317 13
143.0851 817.9 36
145.1022 1907.1 83
147.081 479.6 21
147.1173 1873.3 82
149.0966 369.1 16
149.1336 1389 61
150.1373 26.6 1
157.1021 904.3 39
159.077 47.4 2
159.1177 713 31
161.0952 450.9 19
161.1314 532 23
163.112 2477.7 109
164.1158 118.9 5
167.0884 55.1 2
169.0997 150.2 6
171.1165 396 17
173.1332 170.9 7
175.1111 243.4 10
175.1495 234 10
177.1264 290.7 12
181.1 123.9 5
183.1167 1412.1 62
184.1213 411.9 18
185.132 1503.4 66
187.1127 218.9 9
187.1493 826 36
191.1426 106.4 4
197.132 729.3 32
198.1379 239.6 10
199.1489 1717.5 75
200.1511 257.4 11
201.1254 572.1 25
201.167 138.4 6
203.1428 478.2 21
205.1568 156.3 6
210.1369 58.7 2
211.1467 147.2 6
213.1636 615.4 27
214.1373 137.5 6
215.0883 53.6 2
215.1803 526.1 23
224.1546 112.1 4
229.1952 199.9 8
231.1721 432.7 19
232.1765 76 3
239.18 6109.6 268
240.184 89.2 3
257.1902 6217 273
275.2011 22690.3 999
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