ACCESSION: MSBNK-Antwerp_Univ-METOX_N103707_EF88
RECORD_TITLE: Deoxycorticosterone acetate; 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 1037
CH$NAME: Deoxycorticosterone acetate
CH$NAME: Percorten
CH$NAME: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C23H32O4
CH$EXACT_MASS: 372.2301
CH$SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
CH$IUPAC: InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3
CH$LINK: CAS
56-47-3
CH$LINK: PUBCHEM
CID:3001
CH$LINK: INCHIKEY
VPGRYOFKCNULNK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2894
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1161
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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 415.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 373.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 230367
MS$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$SPLASH: splash10-052b-6931000000-be67a0921f807769b78a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0552 C6H7+ 1 79.0542 12.87
81.0338 C5H5O+ 1 81.0335 3.63
83.049 C5H7O+ 1 83.0491 -2.21
93.0706 C7H9+ 1 93.0699 8.04
95.0855 C7H11+ 1 95.0855 -0.3
97.0648 C6H9O+ 1 97.0648 0.06
99.0418 C5H7O2+ 1 99.0441 -22.75
101.0589 C5H9O2+ 1 101.0597 -7.64
105.0698 C8H9+ 1 105.0699 -0.27
107.049 C7H7O+ 1 107.0491 -1.21
107.0848 C8H11+ 1 107.0855 -6.93
109.0648 C7H9O+ 1 109.0648 0.38
111.0798 C7H11O+ 1 111.0804 -5.48
117.0673 C9H9+ 1 117.0699 -22.11
119.0849 C9H11+ 1 119.0855 -4.93
123.0812 C8H11O+ 1 123.0804 5.99
131.0858 C10H11+ 1 131.0855 2.44
133.0986 C10H13+ 1 133.1012 -19.36
135.0797 C9H11O+ 1 135.0804 -5.77
135.1141 C10H15+ 1 135.1168 -19.99
137.0955 C9H13O+ 1 137.0961 -4.35
139.0198 C10H3O+ 1 139.0178 14.29
141.0672 C11H9+ 1 141.0699 -18.73
142.0761 C11H10+ 1 142.0777 -10.93
145.1007 C11H13+ 1 145.1012 -3.5
147.1159 C11H15+ 1 147.1168 -6.17
149.0957 C10H13O+ 1 149.0961 -2.55
149.1297 C11H17+ 1 149.1325 -18.51
153.0713 C12H9+ 1 153.0699 9.03
153.0902 C9H13O2+ 1 153.091 -5.5
155.0845 C12H11+ 1 155.0855 -6.87
157.0995 C12H13+ 1 157.1012 -10.41
159.1161 C12H15+ 1 159.1168 -4.54
161.1338 C12H17+ 1 161.1325 8
169.0981 C13H13+ 1 169.1012 -18.09
171.0826 C12H11O+ 1 171.0804 12.54
171.1179 C13H15+ 1 171.1168 6.11
173.0956 C12H13O+ 1 173.0961 -3.05
174.1427 C13H18+ 1 174.1403 13.53
175.1467 C13H19+ 1 175.1481 -8.41
177.1279 C12H17O+ 1 177.1274 2.68
179.1076 C11H15O2+ 1 179.1067 5.31
183.1163 C14H15+ 1 183.1168 -2.96
185.1292 C14H17+ 1 185.1325 -17.77
187.1122 C13H15O+ 1 187.1117 2.52
187.1502 C14H19+ 1 187.1481 11.22
189.1285 C13H17O+ 1 189.1274 5.61
191.1418 C13H19O+ 1 191.143 -6.54
193.066 C14H9O+ 1 193.0648 6.35
195.084 C14H11O+ 1 195.0804 18.02
195.1144 C15H15+ 1 195.1168 -12.38
197.1304 C15H17+ 1 197.1325 -10.49
199.1135 C14H15O+ 1 199.1117 8.97
199.148 C15H19+ 1 199.1481 -0.73
201.1288 C14H17O+ 1 201.1274 6.83
203.1421 C14H19O+ 1 203.143 -4.85
204.1473 C14H20O+ 1 204.1509 -17.38
205.1589 C14H21O+ 1 205.1587 0.94
209.1505 C13H21O2+ 1 209.1536 -14.88
210.0642 C14H10O2+ 1 210.0675 -15.79
211.1482 C16H19+ 1 211.1481 0.33
212.151 C16H20+ 1 212.156 -23.45
213.1299 C15H17O+ 1 213.1274 11.96
213.1638 C16H21+ 1 213.1638 0.2
214.1698 C16H22+ 1 214.1716 -8.64
217.155 C15H21O+ 1 217.1587 -17.09
221.135 C17H17+ 1 221.1325 11.62
223.1443 C17H19+ 1 223.1481 -17.13
225.1646 C17H21+ 1 225.1638 3.58
227.142 C16H19O+ 1 227.143 -4.41
228.1823 C17H24+ 1 228.1873 -21.58
231.1728 C16H23O+ 1 231.1743 -6.62
233.1288 C18H17+ 1 233.1325 -15.72
235.1517 C18H19+ 1 235.1481 15.32
237.1609 C18H21+ 1 237.1638 -12.22
239.144 C17H19O+ 1 239.143 3.84
239.1758 C18H23+ 1 239.1794 -15.1
241.1585 C17H21O+ 1 241.1587 -0.91
243.1767 C17H23O+ 1 243.1743 9.86
243.2104 C18H27+ 1 243.2107 -1.25
245.1908 C17H25O+ 1 245.19 3.25
246.1883 C13H26O4+ 1 246.1826 23.25
251.1778 C19H23+ 1 251.1794 -6.47
253.163 C18H21O+ 1 253.1587 17.02
253.1958 C19H25+ 1 253.1951 2.78
254.1998 C19H26+ 1 254.2029 -12.11
255.1733 C18H23O+ 1 255.1743 -4.06
256.1703 C14H24O4+ 1 256.1669 13.19
265.197 C20H25+ 1 265.1951 7.42
269.0005 C21HO+ 1 269.0022 -6.39
269.1909 C19H25O+ 1 269.19 3.35
271.1386 C17H19O3+ 1 271.1329 21.03
271.1643 C18H23O2+ 1 271.1693 -18.11
271.2062 C19H27O+ 1 271.2056 2.15
272.2099 C19H28O+ 1 272.2135 -13.2
277.1935 C21H25+ 1 277.1951 -5.79
278.1984 C21H26+ 1 278.2029 -16.11
283.2044 C20H27O+ 1 283.2056 -4.48
295.2065 C21H27O+ 1 295.2056 3
295.9962 C22O2+ 1 295.9893 23.46
296.2118 C21H28O+ 1 296.2135 -5.62
298.1899 C20H26O2+ 1 298.1927 -9.66
313.2163 C21H29O2+ 1 313.2162 0.46
315.192 C20H27O3+ 1 315.1955 -11.01
317.1782 C19H25O4+ 1 317.1747 10.78
331.2262 C21H31O3+ 1 331.2268 -1.6
332.2292 C21H32O3+ 1 332.2346 -16.34
355.2245 C23H31O3+ 1 355.2268 -6.36
373.2373 C23H33O4+ 1 373.2373 -0.15
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
79.0552 471.7 26
81.0338 150.4 8
83.049 876.8 48
93.0706 561 30
95.0855 474.2 26
97.0648 18105.9 999
99.0418 63.5 3
101.0589 136.9 7
105.0698 475.8 26
107.049 133.7 7
107.0848 384.6 21
109.0648 14164.9 781
111.0798 206 11
117.0673 48.9 2
119.0849 557.7 30
123.0812 1933.7 106
131.0858 846.9 46
133.0986 211.7 11
135.0797 45.2 2
135.1141 64.3 3
137.0955 105.4 5
139.0198 168.7 9
141.0672 50.9 2
142.0761 91.4 5
145.1007 469.7 25
147.1159 181.3 10
149.0957 243.7 13
149.1297 233.2 12
153.0713 167.2 9
153.0902 339.6 18
155.0845 155.9 8
157.0995 513 28
159.1161 256.6 14
161.1338 607.4 33
169.0981 185.1 10
171.0826 115 6
171.1179 558 30
173.0956 84.4 4
174.1427 71.2 3
175.1467 73.2 4
177.1279 670.5 36
179.1076 58.1 3
183.1163 246.6 13
185.1292 143.3 7
187.1122 326.9 18
187.1502 197.9 10
189.1285 386.2 21
191.1418 179.9 9
193.066 87.7 4
195.084 166.4 9
195.1144 294.1 16
197.1304 48.1 2
199.1135 86.2 4
199.148 305.7 16
201.1288 731 40
203.1421 288.8 15
204.1473 79.6 4
205.1589 303.8 16
209.1505 79.9 4
210.0642 52.2 2
211.1482 385.3 21
212.151 140.3 7
213.1299 165.3 9
213.1638 564.8 31
214.1698 210.2 11
217.155 130.7 7
221.135 133.6 7
223.1443 67.3 3
225.1646 297.9 16
227.142 71.3 3
228.1823 121.5 6
231.1728 114 6
233.1288 214.6 11
235.1517 143.7 7
237.1609 457.8 25
239.144 170.3 9
239.1758 586.6 32
241.1585 58.3 3
243.1767 241.4 13
243.2104 77.3 4
245.1908 95.2 5
246.1883 27.5 1
251.1778 147.8 8
253.163 60.3 3
253.1958 776.2 42
254.1998 41.6 2
255.1733 118.8 6
256.1703 75.3 4
265.197 218.8 12
269.0005 55.2 3
269.1909 114.1 6
271.1386 144.4 7
271.1643 76.3 4
271.2062 700 38
272.2099 124.2 6
277.1935 699 38
278.1984 160.3 8
283.2044 146 8
295.2065 1123 61
295.9962 72.4 3
296.2118 88 4
298.1899 31.9 1
313.2163 1007.6 55
315.192 155.6 8
317.1782 24.9 1
331.2262 1983 109
332.2292 241.7 13
355.2245 146.4 8
373.2373 1789.1 98
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