ACCESSION: MSBNK-Antwerp_Univ-METOX_N103109_FB57
RECORD_TITLE: 11-Deoxycortisol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-348
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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$FOCUSED_ION: BASE_PEAK 415.2125
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68760
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$SPLASH: splash10-0a4j-6900000000-9d818fce5a93f5efeb1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.8
  79.054 C6H7+ 1 79.0542 -3.26
  81.0708 C6H9+ 1 81.0699 11.41
  82.0414 C5H6O+ 1 82.0413 0.55
  83.0494 C5H7O+ 1 83.0491 3.58
  91.0565 C7H7+ 1 91.0542 24.45
  94.0391 C6H6O+ 1 94.0413 -23.7
  95.0484 C6H7O+ 1 95.0491 -7.48
  95.0855 C7H11+ 1 95.0855 -0.38
  97.0647 C6H9O+ 1 97.0648 -0.88
  105.0711 C8H9+ 1 105.0699 12.06
  107.0498 C7H7O+ 1 107.0491 6.1
  107.0832 C8H11+ 1 107.0855 -21.6
  109.0647 C7H9O+ 1 109.0648 -0.86
  115.054 C9H7+ 1 115.0542 -1.86
  117.0679 C9H9+ 1 117.0699 -17.23
  119.0841 C9H11+ 1 119.0855 -11.99
  121.0669 C8H9O+ 1 121.0648 17.32
  121.0998 C9H13+ 1 121.1012 -11
  123.0804 C8H11O+ 1 123.0804 -0.69
  128.0616 C10H8+ 1 128.0621 -3.27
  129.0676 C10H9+ 1 129.0699 -17.27
  131.0865 C10H11+ 1 131.0855 7.1
  133.0636 C9H9O+ 1 133.0648 -8.8
  133.1005 C10H13+ 1 133.1012 -5.41
  142.0795 C11H10+ 1 142.0777 12.42
  143.0859 C11H11+ 1 143.0855 2.75
  144.0937 C11H12+ 1 144.0934 2.58
  145.1016 C11H13+ 1 145.1012 2.6
  147.0821 C10H11O+ 1 147.0804 11
  147.1151 C11H15+ 1 147.1168 -11.79
  155.0854 C12H11+ 1 155.0855 -0.65
  157.0999 C12H13+ 1 157.1012 -8.26
  159.1164 C12H15+ 1 159.1168 -2.41
  161.0947 C11H13O+ 1 161.0961 -8.66
  163.1488 C12H19+ 1 163.1481 3.98
  165.0687 C13H9+ 1 165.0699 -7.27
  167.0847 C13H11+ 1 167.0855 -5.07
  169.1017 C13H13+ 1 169.1012 3.31
  171.1129 C13H15+ 1 171.1168 -23.14
  175.1497 C13H19+ 1 175.1481 8.89
  177.1246 C12H17O+ 1 177.1274 -15.82
  179.0842 C14H11+ 1 179.0855 -7.38
  184.1228 C14H16+ 1 184.1247 -10.04
  185.1001 C13H13O+ 1 185.0961 21.91
  185.1334 C14H17+ 1 185.1325 5.16
  187.1462 C14H19+ 1 187.1481 -10.13
  195.117 C15H15+ 1 195.1168 0.87
  198.1292 C11H18O3+ 1 198.125 20.75
  199.1465 C15H19+ 1 199.1481 -8.33
  209.1323 C16H17+ 1 209.1325 -0.79
  210.1353 C16H18+ 1 210.1403 -23.97
  213.1651 C16H21+ 1 213.1638 6.14
  225.1276 C16H17O+ 1 225.1274 0.98
  237.1641 C18H21+ 1 237.1638 1.28
  255.1767 C18H23O+ 1 255.1743 9.18
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  77.0386 287.1 75
  79.054 1008.6 266
  81.0708 1141.4 302
  82.0414 142.6 37
  83.0494 519.5 137
  91.0565 310 82
  94.0391 46.7 12
  95.0484 172.5 45
  95.0855 666.4 176
  97.0647 3773.8 999
  105.0711 475.7 125
  107.0498 132.9 35
  107.0832 56.4 14
  109.0647 3424.6 906
  115.054 69 18
  117.0679 123 32
  119.0841 272.3 72
  121.0669 346.5 91
  121.0998 173.4 45
  123.0804 650.9 172
  128.0616 151.2 40
  129.0676 140.3 37
  131.0865 353 93
  133.0636 190 50
  133.1005 259.4 68
  142.0795 181.9 48
  143.0859 169.4 44
  144.0937 281.1 74
  145.1016 320.4 84
  147.0821 281.4 74
  147.1151 292.7 77
  155.0854 398.3 105
  157.0999 314 83
  159.1164 383.3 101
  161.0947 82.9 21
  163.1488 85.1 22
  165.0687 49.6 13
  167.0847 121.6 32
  169.1017 177.5 46
  171.1129 193.7 51
  175.1497 104.4 27
  177.1246 107.7 28
  179.0842 122.1 32
  184.1228 113.3 30
  185.1001 89.5 23
  185.1334 166.6 44
  187.1462 97.8 25
  195.117 185.8 49
  198.1292 45.4 12
  199.1465 70.7 18
  209.1323 67.6 17
  210.1353 75.8 20
  213.1651 178.8 47
  225.1276 193.6 51
  237.1641 259.6 68
  255.1767 51.6 13
//