ACCESSION: MSBNK-Antwerp_Univ-METOX_N103107_F638
RECORD_TITLE: 11-Deoxycortisol; 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 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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-349
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 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$FOCUSED_ION: BASE_PEAK 437.1945
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 76007
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: splash10-0002-3449000000-c0da182148880d3bfd81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0401 C6H5+ 1 77.0386 19.74
81.0698 C6H9+ 1 81.0699 -1.08
83.0479 C5H7O+ 1 83.0491 -14.58
93.0694 C7H9+ 1 93.0699 -4.8
95.0857 C7H11+ 1 95.0855 1.33
97.0646 C6H9O+ 1 97.0648 -2.47
99.0808 C6H11O+ 1 99.0804 3.43
105.0703 C8H9+ 1 105.0699 3.73
107.0832 C8H11+ 1 107.0855 -22.17
109.0645 C7H9O+ 1 109.0648 -2.38
111.0795 C7H11O+ 1 111.0804 -8.04
115.0562 C9H7+ 1 115.0542 16.75
121.0653 C8H9O+ 1 121.0648 4.26
123.0805 C8H11O+ 1 123.0804 0.87
123.1159 C9H15+ 1 123.1168 -7.5
130.0779 C10H10+ 1 130.0777 1.47
131.0833 C10H11+ 1 131.0855 -17.33
137.1317 C10H17+ 1 137.1325 -5.45
145.0635 C10H9O+ 1 145.0648 -9.06
153.0898 C9H13O2+ 1 153.091 -7.8
159.1186 C12H15+ 1 159.1168 11.22
162.1363 C12H18+ 1 162.1403 -24.61
163.109 C11H15O+ 1 163.1117 -16.52
169.1012 C13H13+ 1 169.1012 0.27
171.0805 C12H11O+ 1 171.0804 0.13
171.1162 C13H15+ 1 171.1168 -3.81
173.1 C12H13O+ 1 173.0961 22.77
173.1284 C13H17+ 1 173.1325 -23.44
177.1268 C12H17O+ 1 177.1274 -3.6
183.1172 C14H15+ 1 183.1168 1.98
185.0968 C13H13O+ 1 185.0961 3.68
185.128 C14H17+ 1 185.1325 -23.96
187.1081 C13H15O+ 1 187.1117 -19.59
187.1474 C14H19+ 1 187.1481 -3.77
191.1405 C13H19O+ 1 191.143 -13.49
195.1164 C15H15+ 1 195.1168 -1.94
197.0934 C14H13O+ 1 197.0961 -13.82
201.1233 C14H17O+ 1 201.1274 -20.12
201.1618 C15H21+ 1 201.1638 -9.76
203.106 C13H15O2+ 1 203.1067 -3.36
203.1438 C14H19O+ 1 203.143 3.77
209.1322 C16H17+ 1 209.1325 -1.29
211.153 C16H19+ 1 211.1481 23.28
215.1078 C14H15O2+ 1 215.1067 5.49
215.1453 C15H19O+ 1 215.143 10.57
217.1191 C14H17O2+ 1 217.1223 -14.95
219.1387 C14H19O2+ 1 219.138 3.43
219.17 C15H23O+ 1 219.1743 -19.72
221.1554 C14H21O2+ 1 221.1536 8.32
223.1505 C17H19+ 1 223.1481 10.45
233.1325 C18H17+ 1 233.1325 -0.06
239.1398 C17H19O+ 1 239.143 -13.74
241.1549 C17H21O+ 1 241.1587 -15.88
243.1709 C17H23O+ 1 243.1743 -14.26
247.1699 C16H23O2+ 1 247.1693 2.77
249.1649 C19H21+ 1 249.1638 4.34
252.1857 C19H24+ 1 252.1873 -6.17
269.192 C19H25O+ 1 269.19 7.41
271.192 C15H27O4+ 1 271.1904 6.1
275.1795 C21H23+ 1 275.1794 0.25
293.1881 C21H25O+ 1 293.19 -6.33
299.2005 C20H27O2+ 1 299.2006 -0.13
311.1988 C21H27O2+ 1 311.2006 -5.6
317.2087 C20H29O3+ 1 317.2111 -7.5
329.2105 C21H29O3+ 1 329.2111 -1.89
347.222 C21H31O4+ 1 347.2217 0.82
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
77.0401 146 19
81.0698 152.3 20
83.0479 234.5 31
93.0694 136.7 18
95.0857 333.7 44
97.0646 1942 259
99.0808 158.2 21
105.0703 58.8 7
107.0832 97.6 13
109.0645 941.2 125
111.0795 184 24
115.0562 235.5 31
121.0653 179.3 23
123.0805 340.7 45
123.1159 88 11
130.0779 214.3 28
131.0833 142.5 19
137.1317 100 13
145.0635 70.1 9
153.0898 210.6 28
159.1186 53 7
162.1363 65.2 8
163.109 110 14
169.1012 102.7 13
171.0805 43.7 5
171.1162 100.3 13
173.1 46.4 6
173.1284 110.5 14
177.1268 147.9 19
183.1172 127.7 17
185.0968 83.9 11
185.128 80.3 10
187.1081 58.7 7
187.1474 131.3 17
191.1405 139.4 18
195.1164 123.7 16
197.0934 142.1 19
201.1233 68.3 9
201.1618 105.8 14
203.106 77.4 10
203.1438 64.3 8
209.1322 183.4 24
211.153 57.3 7
215.1078 109.5 14
215.1453 145.5 19
217.1191 206.1 27
219.1387 67.9 9
219.17 89.4 11
221.1554 224.4 30
223.1505 125.8 16
233.1325 118.5 15
239.1398 133.6 17
241.1549 304.4 40
243.1709 107 14
247.1699 145.6 19
249.1649 248.1 33
252.1857 204.8 27
269.192 384.5 51
271.192 206.5 27
275.1795 150.1 20
293.1881 134.9 18
299.2005 391.7 52
311.1988 330.5 44
317.2087 137.6 18
329.2105 892.4 119
347.222 7463.7 999
//
