ACCESSION: MSBNK-Antwerp_Univ-METOX_N103108_EF88
RECORD_TITLE: 11-Deoxycortisol; 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 1031
CH$NAME: 11-Deoxycortisol
CH$NAME: Reichsteins Substance S
CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H30O4
CH$EXACT_MASS: 346.2144
CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3
CH$LINK: CAS
152-58-9
CH$LINK: CHEBI
125417
CH$LINK: PUBCHEM
CID:227112
CH$LINK: INCHIKEY
WHBHBVVOGNECLV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
197564
AC$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 79-348
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$FOCUSED_ION: BASE_PEAK 415.2124
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 110676
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-5931000000-44f0742123c4ca591073
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0524 C6H7+ 1 79.0542 -23.11
81.0684 C6H9+ 1 81.0699 -17.77
83.0487 C5H7O+ 1 83.0491 -5.37
91.0538 C7H7+ 1 91.0542 -4.22
93.0684 C7H9+ 1 93.0699 -15.84
95.0847 C7H11+ 1 95.0855 -8.58
97.0643 C6H9O+ 1 97.0648 -4.86
101.0585 C5H9O2+ 1 101.0597 -12.11
105.0703 C8H9+ 1 105.0699 4.46
107.085 C8H11+ 1 107.0855 -4.93
109.0638 C7H9O+ 1 109.0648 -9.02
116.1058 C3H16O4+ 1 116.1043 12.77
117.0684 C9H9+ 1 117.0699 -12.81
119.085 C9H11+ 1 119.0855 -4.74
121.062 C8H9O+ 1 121.0648 -23.46
121.1009 C9H13+ 1 121.1012 -2.09
123.0787 C8H11O+ 1 123.0804 -13.82
131.0852 C10H11+ 1 131.0855 -2.31
133.1007 C10H13+ 1 133.1012 -3.39
135.0781 C9H11O+ 1 135.0804 -17.69
135.1174 C10H15+ 1 135.1168 4.24
143.0856 C11H11+ 1 143.0855 0.82
145.1008 C11H13+ 1 145.1012 -2.32
149.0953 C10H13O+ 1 149.0961 -5.21
155.082 C12H11+ 1 155.0855 -22.7
156.0925 C12H12+ 1 156.0934 -5.46
157.1005 C12H13+ 1 157.1012 -4.35
159.0789 C11H11O+ 1 159.0804 -9.57
159.1164 C12H15+ 1 159.1168 -2.74
161.0946 C11H13O+ 1 161.0961 -9.16
161.1299 C12H17+ 1 161.1325 -16.25
163.1094 C11H15O+ 1 163.1117 -14.14
169.0989 C13H13+ 1 169.1012 -13.22
171.0784 C12H11O+ 1 171.0804 -12.06
173.0944 C12H13O+ 1 173.0961 -9.84
173.1288 C13H17+ 1 173.1325 -20.97
175.1084 C12H15O+ 1 175.1117 -18.86
181.0987 C14H13+ 1 181.1012 -13.55
183.0782 C13H11O+ 1 183.0804 -12.18
183.1137 C14H15+ 1 183.1168 -16.97
185.1333 C14H17+ 1 185.1325 4.4
186.1053 C13H14O+ 1 186.1039 7.49
187.1102 C13H15O+ 1 187.1117 -8.34
187.1468 C14H19+ 1 187.1481 -7.11
189.1251 C13H17O+ 1 189.1274 -12.29
191.1398 C13H19O+ 1 191.143 -16.92
195.1354 C12H19O2+ 1 195.138 -12.91
196.1203 C15H16+ 1 196.1247 -22.3
199.1476 C15H19+ 1 199.1481 -2.69
201.1229 C14H17O+ 1 201.1274 -22.39
203.1411 C14H19O+ 1 203.143 -9.67
207.1174 C16H15+ 1 207.1168 2.77
211.1512 C16H19+ 1 211.1481 14.54
212.155 C16H20+ 1 212.156 -4.48
213.165 C16H21+ 1 213.1638 5.51
215.1036 C14H15O2+ 1 215.1067 -14.24
221.1331 C17H17+ 1 221.1325 2.88
223.1497 C17H19+ 1 223.1481 6.89
225.1638 C17H21+ 1 225.1638 -0.01
235.1439 C18H19+ 1 235.1481 -17.89
237.1641 C18H21+ 1 237.1638 1.25
239.1416 C17H19O+ 1 239.143 -6.2
246.1356 C19H18+ 1 246.1403 -19.13
249.1601 C19H21+ 1 249.1638 -14.62
250.1335 C18H18O+ 1 250.1352 -6.94
251.1789 C19H23+ 1 251.1794 -2.17
252.186 C19H24+ 1 252.1873 -5.01
253.1586 C18H21O+ 1 253.1587 -0.33
253.1929 C19H25+ 1 253.1951 -8.69
255.139 C17H19O2+ 1 255.138 4.05
260.1581 C20H20+ 1 260.156 8.21
263.1426 C19H19O+ 1 263.143 -1.68
265.1949 C20H25+ 1 265.1951 -0.81
267.1746 C19H23O+ 1 267.1743 0.81
269.1885 C19H25O+ 1 269.19 -5.5
271.2012 C19H27O+ 1 271.2056 -16.44
275.1807 C21H23+ 1 275.1794 4.74
281.1853 C20H25O+ 1 281.19 -16.84
282.1931 C20H26O+ 1 282.1978 -16.56
283.1678 C19H23O2+ 1 283.1693 -5.05
283.2082 C20H27O+ 1 283.2056 9.18
293.19 C21H25O+ 1 293.19 0.09
299.2034 C20H27O2+ 1 299.2006 9.41
302.219 C20H30O2+ 1 302.224 -16.74
311.2017 C21H27O2+ 1 311.2006 3.62
312.2069 C21H28O2+ 1 312.2084 -4.77
347.2203 C21H31O4+ 1 347.2217 -3.94
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
79.0524 699.8 97
81.0684 64.5 8
83.0487 244.1 33
91.0538 700.6 97
93.0684 132.6 18
95.0847 119.2 16
97.0643 7187 999
101.0585 214.5 29
105.0703 238 33
107.085 101 14
109.0638 6026.2 837
116.1058 256.3 35
117.0684 40.9 5
119.085 655.6 91
121.062 246.3 34
121.1009 529.9 73
123.0787 520.9 72
131.0852 155.7 21
133.1007 552.3 76
135.0781 100.6 13
135.1174 239.4 33
143.0856 79.8 11
145.1008 579.7 80
149.0953 151.4 21
155.082 118 16
156.0925 115.2 16
157.1005 191 26
159.0789 128 17
159.1164 548.4 76
161.0946 101.1 14
161.1299 165 22
163.1094 221.9 30
169.0989 61.6 8
171.0784 93 12
173.0944 234.1 32
173.1288 194.8 27
175.1084 164.4 22
181.0987 75.2 10
183.0782 266.7 37
183.1137 408 56
185.1333 275.5 38
186.1053 74.1 10
187.1102 223.3 31
187.1468 283.2 39
189.1251 391.2 54
191.1398 95.1 13
195.1354 181.9 25
196.1203 49.3 6
199.1476 29.8 4
201.1229 188.1 26
203.1411 128.8 17
207.1174 51.2 7
211.1512 288.9 40
212.155 116 16
213.165 261.7 36
215.1036 140.4 19
221.1331 86.3 11
223.1497 102.7 14
225.1638 320.3 44
235.1439 103.9 14
237.1641 68 9
239.1416 129.1 17
246.1356 169.3 23
249.1601 100.2 13
250.1335 91.6 12
251.1789 310.4 43
252.186 92.7 12
253.1586 194.2 27
253.1929 237.5 33
255.139 160.7 22
260.1581 228.3 31
263.1426 130.1 18
265.1949 118.6 16
267.1746 168.5 23
269.1885 120 16
271.2012 332.5 46
275.1807 82.3 11
281.1853 156.5 21
282.1931 75.4 10
283.1678 75 10
283.2082 140 19
293.19 346.8 48
299.2034 67.4 9
302.219 69.1 9
311.2017 725 100
312.2069 32.4 4
347.2203 1447.5 201
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