ACCESSION: MSBNK-Athens_Univ-AU281101
RECORD_TITLE: Fluorometholone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2811

CH$NAME: Fluorometholone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉FO₄
CH$EXACT_MASS: 376.2049876
CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS 426-13-1
CH$LINK: CHEBI 31625
CH$LINK: KEGG D01367
CH$LINK: PUBCHEM CID:9878
CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N
CH$LINK: CHEMSPIDER 9494
CH$LINK: COMPTOX DTXSID7047435

AC$INSTRUMENT: Bruker maXis Impact
AC$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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.908 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 377.2115
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0029000000-c458f9def4b46c5f3cd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0599 C7H9O2+ 2 125.0597 1.34
  135.0794 C9H11O+ 2 135.0804 -7.87
  137.0943 C9H13O+ 2 137.0961 -13.31
  139.0736 C8H11O2+ 2 139.0754 -12.96
  145.0995 C11H13+ 2 145.1012 -11.35
  149.0956 C10H13O+ 2 149.0961 -3.42
  161.0945 C11H13O+ 2 161.0961 -9.99
  165.0896 C10H13O2+ 2 165.091 -8.36
  173.0952 C12H13O+ 2 173.0961 -5.26
  175.1096 C12H15O+ 2 175.1117 -12.08
  177.0895 C11H13O2+ 2 177.091 -8.75
  185.0951 C13H13O+ 2 185.0961 -5.57
  187.11 C13H15O+ 2 187.1117 -9.32
  189.1268 C13H17O+ 2 189.1274 -3.06
  193.1019 C12H14FO+ 2 193.1023 -2.09
  213.1262 C15H17O+ 2 213.1274 -5.59
  217.1224 C14H17O2+ 2 217.1223 0.53
  225.1283 C13H18FO2+ 2 225.1285 -1.07
  227.1078 C12H16FO3+ 2 227.1078 -0.08
  229.1207 C15H17O2+ 2 229.1223 -7.01
  233.1322 C18H17+ 2 233.1325 -1.15
  237.1273 C17H17O+ 2 237.1274 -0.26
  249.1266 C18H17O+ 2 249.1274 -3.2
  251.1427 C18H19O+ 2 251.143 -1.24
  252.1449 C17[13]CH19O+ 1 252.1469 -8.02
  253.1566 C18H21O+ 2 253.1587 -8.33
  267.1374 C18H19O2+ 2 267.138 -2.03
  269.1535 C18H21O2+ 2 269.1536 -0.48
  270.1567 C17[13]CH21O2+ 1 270.1575 -2.87
  277.1585 C20H21O+ 2 277.1587 -0.65
  279.1375 C19H19O2+ 2 279.138 -1.7
  279.1735 C20H23O+ 2 279.1743 -2.94
  280.1764 C19[13]CH23O+ 1 280.1782 -6.61
  281.1816 C18[13]C2H23O+ 1 281.1816 0.14
  293.1892 C21H25O+ 2 293.19 -2.67
  295.171 C20H23O2+ 2 295.1693 6.06
  296.1714 C19[13]CH23O2+ 1 296.1732 -5.96
  297.1837 C20H25O2+ 2 297.1849 -4.05
  298.1864 C19[13]CH25O2+ 1 298.1888 -8.2
  299.18 C20H24FO+ 1 299.1806 -2.07
  303.174 C22H23O+ 2 303.1743 -1.2
  304.1766 C21[13]CH23O+ 1 304.1782 -5.41
  311.2 C21H27O2+ 2 311.2006 -1.75
  312.2043 C20[13]CH27O2+ 1 312.2045 -0.49
  317.1898 C20H26FO2+ 1 317.1911 -4.08
  321.1843 C22H25O2+ 2 321.1849 -1.76
  322.1882 C21[13]CH25O2+ 1 322.1888 -2.01
  323.1913 C20[13]C2H25O2+ 1 323.1922 -2.76
  339.195 C22H27O3+ 2 339.1955 -1.25
  340.198 C21[13]CH27O3+ 1 340.1994 -4.06
  341.1937 C22H26FO2+ 1 341.1911 7.38
  342.1929 C21[13]CH26FO2+ 1 342.195 -6.22
  357.2059 C22H29O4+ 1 357.206 -0.26
  358.2086 C21[13]CH29O4+ 1 358.2099 -3.65
  359.2044 C22H28FO3+ 1 359.2017 7.51
  360.205 C21[13]CH28FO3+ 1 360.2056 -1.73
  377.2119 C22H30FO4+ 1 377.2123 -0.9
  378.2152 C21[13]CH30FO4+ 1 378.2162 -2.63
  379.2193 C20[13]C2H30FO4+ 1 379.2195 -0.49
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  125.0599 500 5
  135.0794 2872 30
  137.0943 648 6
  139.0736 936 9
  145.0995 824 8
  149.0956 1076 11
  161.0945 2652 27
  165.0896 3116 32
  173.0952 1152 12
  175.1096 884 9
  177.0895 656 6
  185.0951 1284 13
  187.11 608 6
  189.1268 624 6
  193.1019 776 8
  213.1262 636 6
  217.1224 848 8
  225.1283 504 5
  227.1078 488 5
  229.1207 876 9
  233.1322 920 9
  237.1273 2208 23
  249.1266 760 7
  251.1427 5164 54
  252.1449 1564 16
  253.1566 928 9
  267.1374 1120 11
  269.1535 2828 29
  270.1567 808 8
  277.1585 996 10
  279.1375 1716 17
  279.1735 25056 262
  280.1764 6072 63
  281.1816 704 7
  293.1892 1616 16
  295.171 1688 17
  296.1714 492 5
  297.1837 6136 64
  298.1864 1476 15
  299.18 504 5
  303.174 3728 39
  304.1766 1372 14
  311.2 2260 23
  312.2043 756 7
  317.1898 676 7
  321.1843 24812 260
  322.1882 6444 67
  323.1913 996 10
  339.195 35748 374
  340.198 9084 95
  341.1937 2652 27
  342.1929 552 5
  357.2059 56136 588
  358.2086 14808 155
  359.2044 5644 59
  360.205 1100 11
  377.2119 95332 999
  378.2152 23600 247
  379.2193 3948 41
//