ACCESSION: MSBNK-Athens_Univ-AU282001
RECORD_TITLE: Paramethasone; 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 2820
CH$NAME: Paramethasone
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.1999022
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
CH$LINK: CAS
53-33-8
CH$LINK: CHEBI
7922
CH$LINK: KEGG
D07464
CH$LINK: PUBCHEM
CID:5875
CH$LINK: INCHIKEY
MKPDWECBUAZOHP-AFYJWTTESA-N
CH$LINK: CHEMSPIDER
5664
CH$LINK: COMPTOX
DTXSID3023421
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 8.685 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$FOCUSED_ION: BASE_PEAK 435.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
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: splash10-0006-0029000000-43abedc956ec82a6eefd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0638 C8H9O+ 2 121.0648 -7.9
135.079 C9H11O+ 2 135.0804 -10.88
139.0746 C8H11O2+ 2 139.0754 -5.2
147.079 C10H11O+ 2 147.0804 -9.81
161.0942 C11H13O+ 2 161.0961 -11.91
171.0788 C12H11O+ 2 171.0804 -9.86
172.0831 C11[13]CH11O+ 1 172.0843 -6.97
173.0947 C12H13O+ 2 173.0961 -7.9
177.0892 C11H13O2+ 2 177.091 -10.28
179.1056 C11H15O2+ 2 179.1067 -6.14
185.0955 C13H13O+ 2 185.0961 -3.2
187.1099 C13H15O+ 2 187.1117 -10.01
191.105 C12H15O2+ 2 191.1067 -8.82
195.101 C11H15O3+ 2 195.1016 -2.99
197.0961 C14H13O+ 2 197.0961 -0.08
203.1048 C13H15O2+ 2 203.1067 -9.1
209.0944 C15H13O+ 2 209.0961 -8.28
211.1111 C15H15O+ 2 211.1117 -3.21
215.1062 C14H15O2+ 2 215.1067 -2.1
221.115 C13H17O3+ 2 221.1172 -10.07
223.111 C16H15O+ 2 223.1117 -3.35
224.115 C16H16O+ 1 224.1196 -20.47
225.126 C16H17O+ 2 225.1274 -6.19
226.1302 C15[13]CH17O+ 1 226.1313 -4.79
235.1107 C17H15O+ 2 235.1117 -4.24
237.1269 C17H17O+ 2 237.1274 -1.88
238.129 C16[13]CH17O+ 1 238.1313 -9.45
239.1271 C13H19O4+ 3 239.1278 -3.04
239.1411 C17H19O+ 2 239.143 -8.07
240.1443 C16[13]CH19O+ 1 240.1469 -10.87
249.1268 C18H17O+ 2 249.1274 -2.19
251.1414 C18H19O+ 2 251.143 -6.49
253.1236 C14H18FO3+ 2 253.1234 0.73
255.1359 C17H19O2+ 2 255.138 -8.22
261.125 C19H17O+ 2 261.1274 -9.09
263.1413 C19H19O+ 2 263.143 -6.44
265.1585 C19H21O+ 2 265.1587 -0.59
267.1379 C18H19O2+ 2 267.138 -0.27
275.1416 C20H19O+ 2 275.143 -5.21
276.1466 C19[13]CH19O+ 1 276.1469 -1.37
277.1171 C19H17O2+ 2 277.1223 -18.9
277.1589 C20H21O+ 2 277.1587 0.7
278.163 C20H22O+ 2 278.1665 -12.6
279.1743 C20H23O+ 2 279.1743 -0.05
280.177 C19[13]CH23O+ 1 280.1782 -4.47
281.1892 C20H25O+ 2 281.19 -2.82
289.1559 C21H21O+ 2 289.1587 -9.7
291.1742 C21H23O+ 2 291.1743 -0.62
292.1763 C20[13]CH23O+ 1 292.1782 -6.8
293.1534 C20H21O2+ 2 293.1536 -0.81
295.1683 C20H23O2+ 2 295.1693 -3.26
296.1723 C19[13]CH23O2+ 1 296.1732 -2.79
297.1836 C20H25O2+ 2 297.1849 -4.28
298.1862 C19[13]CH25O2+ 1 298.1888 -8.61
301.1568 C19H22FO2+ 2 301.1598 -10.22
302.1646 C18[13]CH22FO2+ 1 302.1637 2.69
307.1689 C21H23O2+ 2 307.1693 -1.16
309.1835 C21H25O2+ 2 309.1849 -4.5
310.1882 C20[13]CH25O2+ 1 310.1888 -1.96
319.1687 C22H23O2+ 2 319.1693 -1.79
320.1721 C21[13]CH23O2+ 1 320.1732 -3.26
321.1768 C18H25O5+ 1 321.1697 22.33
325.1809 C21H25O3+ 2 325.1798 3.22
326.1838 C20[13]CH25O3+ 1 326.1837 0.11
327.1943 C21H27O3+ 2 327.1955 -3.62
337.1799 C22H25O3+ 2 337.1798 0.33
338.1825 C21[13]CH25O3+ 1 338.1837 -3.73
339.1799 C20[13]C2H25O3+ 1 339.1871 -21.1
345.1856 C21H26FO3+ 1 345.186 -1.25
355.1898 C22H27O4+ 2 355.1904 -1.54
356.1932 C21[13]CH27O4+ 1 356.1943 -3.11
357.1865 C22H26FO3+ 1 357.186 1.24
358.1909 C21[13]CH26FO3+ 1 358.19 2.65
373.2015 C22H29O5+ 1 373.201 1.47
374.2027 C21[13]CH29O5+ 1 374.2049 -5.79
375.1967 C22H28FO4+ 1 375.1966 0.34
376.1999 C21[13]CH28FO4+ 1 376.2005 -1.59
377.2029 C22H30FO4+ 1 377.2123 -24.79
393.2073 C22H30FO5+ 1 393.2072 0.21
394.2106 C21[13]CH30FO5+ 1 394.2111 -1.32
395.2128 C20[13]C2H30FO5+ 1 395.2144 -4.17
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
121.0638 1184 10
135.079 1480 13
139.0746 780 7
147.079 2136 19
161.0942 1160 10
171.0788 3572 32
172.0831 620 5
173.0947 608 5
177.0892 692 6
179.1056 1616 14
185.0955 884 8
187.1099 632 5
191.105 676 6
195.101 1096 10
197.0961 2060 18
203.1048 664 6
209.0944 592 5
211.1111 1672 15
215.1062 836 7
221.115 1288 11
223.111 3412 31
224.115 1328 12
225.126 2040 18
226.1302 600 5
235.1107 2684 24
237.1269 5544 51
238.129 1316 12
239.1271 3372 31
239.1411 4120 37
240.1443 856 7
249.1268 1016 9
251.1414 736 6
253.1236 544 5
255.1359 660 6
261.125 804 7
263.1413 1636 15
265.1585 576 5
267.1379 1136 10
275.1416 2912 26
276.1466 856 7
277.1171 548 5
277.1589 4620 42
278.163 1724 15
279.1743 7336 67
280.177 2072 19
281.1892 612 5
289.1559 1232 11
291.1742 4528 41
292.1763 1336 12
293.1534 876 8
295.1683 2408 22
296.1723 740 6
297.1836 3020 27
298.1862 632 5
301.1568 4572 42
302.1646 824 7
307.1689 2656 24
309.1835 5500 50
310.1882 1096 10
319.1687 12488 115
320.1721 2920 26
321.1768 616 5
325.1809 2652 24
326.1838 824 7
327.1943 3016 27
337.1799 25788 237
338.1825 6820 62
339.1799 704 6
345.1856 644 5
355.1898 35296 325
356.1932 9384 86
357.1865 3336 30
358.1909 956 8
373.2015 6032 55
374.2027 1816 16
375.1967 25216 232
376.1999 7260 66
377.2029 1280 11
393.2073 108472 999
394.2106 27820 256
395.2128 3896 35
//