ACCESSION: MSBNK-Antwerp_Univ-METOX_N103706_FB57
RECORD_TITLE: Deoxycorticosterone acetate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1282
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 165424
MS$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$SPLASH: splash10-0a4j-6900000000-20945b5f6affca828e10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0377 C6H5+ 1 77.0386 -11.45
79.0545 C6H7+ 1 79.0542 3.63
81.0336 C5H5O+ 1 81.0335 1.83
81.0698 C6H9+ 1 81.0699 -1.1
83.0494 C5H7O+ 1 83.0491 3.13
91.0552 C7H7+ 1 91.0542 10.75
93.0694 C7H9+ 1 93.0699 -5.05
95.0851 C7H11+ 1 95.0855 -4.7
97.065 C6H9O+ 1 97.0648 1.99
99.0457 C5H7O2+ 1 99.0441 16.5
103.0535 C8H7+ 1 103.0542 -6.93
105.0692 C8H9+ 1 105.0699 -6.66
107.0849 C8H11+ 1 107.0855 -6.1
109.065 C7H9O+ 1 109.0648 1.81
119.0857 C9H11+ 1 119.0855 1.52
121.0628 C8H9O+ 1 121.0648 -16.83
121.1018 C9H13+ 1 121.1012 4.91
123.0815 C8H11O+ 1 123.0804 8.34
128.0606 C10H8+ 1 128.0621 -11.01
129.0694 C10H9+ 1 129.0699 -3.69
131.0861 C10H11+ 1 131.0855 4
133.1005 C10H13+ 1 133.1012 -5.13
135.0798 C9H11O+ 1 135.0804 -4.57
135.1174 C10H15+ 1 135.1168 4.26
143.0873 C11H11+ 1 143.0855 12.7
145.1017 C11H13+ 1 145.1012 3.52
146.1081 C11H14+ 1 146.109 -5.9
147.0794 C10H11O+ 1 147.0804 -6.77
147.1184 C11H15+ 1 147.1168 10.79
149.0975 C10H13O+ 1 149.0961 9.21
151.1105 C10H15O+ 1 151.1117 -8.05
153.0942 C9H13O2+ 1 153.091 20.54
154.077 C12H10+ 1 154.0777 -4.57
155.0877 C12H11+ 1 155.0855 13.77
156.0917 C12H12+ 1 156.0934 -10.49
157.1022 C12H13+ 1 157.1012 6.55
159.1163 C12H15+ 1 159.1168 -3.16
161.096 C11H13O+ 1 161.0961 -0.43
161.1169 C8H17O3+ 1 161.1172 -2.26
163.1105 C11H15O+ 1 163.1117 -7.45
165.0681 C13H9+ 1 165.0699 -10.87
167.0669 C9H11O3+ 1 167.0703 -20.32
167.0847 C13H11+ 1 167.0855 -4.75
169.101 C13H13+ 1 169.1012 -0.99
171.1128 C13H15+ 1 171.1168 -23.31
173.1308 C13H17+ 1 173.1325 -9.72
181.1008 C14H13+ 1 181.1012 -2.11
182.1076 C14H14+ 1 182.109 -7.69
183.1185 C14H15+ 1 183.1168 8.92
184.1262 C14H16+ 1 184.1247 8.52
189.1281 C13H17O+ 1 189.1274 4
195.1195 C15H15+ 1 195.1168 13.59
199.1071 C14H15O+ 1 199.1117 -23.29
199.1471 C15H19+ 1 199.1481 -5.24
207.1156 C16H15+ 1 207.1168 -5.91
213.1642 C16H21+ 1 213.1638 1.91
214.1321 C15H18O+ 1 214.1352 -14.63
215.1794 C16H23+ 1 215.1794 0.06
220.1269 C17H16+ 1 220.1247 10.39
222.1409 C17H18+ 1 222.1403 2.53
223.1504 C17H19+ 1 223.1481 10.12
225.1639 C17H21+ 1 225.1638 0.73
227.1452 C16H19O+ 1 227.143 9.63
237.1663 C18H21+ 1 237.1638 10.54
239.1385 C17H19O+ 1 239.143 -18.96
243.1715 C17H23O+ 1 243.1743 -11.81
251.1823 C19H23+ 1 251.1794 11.37
252.1867 C19H24+ 1 252.1873 -2.27
253.1963 C19H25+ 1 253.1951 4.63
255.2099 C19H27+ 1 255.2107 -3.23
280.1817 C20H24O+ 1 280.1822 -1.73
313.2158 C21H29O2+ 1 313.2162 -1.21
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
77.0377 213.6 16
79.0545 2354.2 183
81.0336 104.9 8
81.0698 1955.9 152
83.0494 607.4 47
91.0552 1066.6 82
93.0694 780.6 60
95.0851 458.9 35
97.065 9864.2 767
99.0457 424.2 32
103.0535 153.1 11
105.0692 1455.9 113
107.0849 963.8 74
109.065 12846.5 999
119.0857 865.2 67
121.0628 164 12
121.1018 482.2 37
123.0815 946.8 73
128.0606 182.8 14
129.0694 211.6 16
131.0861 808.6 62
133.1005 528.9 41
135.0798 428.3 33
135.1174 117.6 9
143.0873 363.6 28
145.1017 572 44
146.1081 105.9 8
147.0794 35.8 2
147.1184 326.6 25
149.0975 119.1 9
151.1105 195.8 15
153.0942 38.2 2
154.077 68.1 5
155.0877 275.5 21
156.0917 270 20
157.1022 599.9 46
159.1163 327.3 25
161.096 99.1 7
161.1169 25.4 1
163.1105 234.7 18
165.0681 109 8
167.0669 56.9 4
167.0847 56.2 4
169.101 95.5 7
171.1128 93.8 7
173.1308 234.6 18
181.1008 261.2 20
182.1076 190.9 14
183.1185 149 11
184.1262 152.2 11
189.1281 122.3 9
195.1195 173.8 13
199.1071 119.1 9
199.1471 237.3 18
207.1156 36 2
213.1642 303.4 23
214.1321 117.3 9
215.1794 115.2 8
220.1269 93 7
222.1409 241.9 18
223.1504 45.8 3
225.1639 121.9 9
227.1452 185.1 14
237.1663 98.4 7
239.1385 48.8 3
243.1715 66.2 5
251.1823 27.4 2
252.1867 61 4
253.1963 213.8 16
255.2099 52.4 4
280.1817 255.4 19
313.2158 185.2 14
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