ACCESSION: MSBNK-Athens_Univ-AU283201
RECORD_TITLE: Betamethasone dipropionate; 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 2832
CH$NAME: Betamethasone dipropionate
CH$NAME: CIWBQSYVNNPZIQ-UHFFFAOYSA-N
CH$NAME: [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H37FO7
CH$EXACT_MASS: 504.2523317
CH$SMILES: CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
CH$IUPAC: InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
CH$LINK: CAS
5593-20-4
CH$LINK: PUBCHEM
CID:546807
CH$LINK: INCHIKEY
CIWBQSYVNNPZIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
475947
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 11.294 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$FOCUSED_ION: BASE_PEAK 505.2586
MS$FOCUSED_ION: PRECURSOR_M/Z 505.2596
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: splash10-0bti-0014960000-3ad35f9bcd95f16d435b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
147.0793 C10H11O+ 2 147.0804 -7.83
153.0897 C9H13O2+ 2 153.091 -8.23
185.0946 C13H13O+ 2 185.0961 -7.85
209.1171 C12H17O3+ 2 209.1172 -0.79
223.131 C13H19O3+ 2 223.1329 -8.5
263.1426 C19H19O+ 3 263.143 -1.73
275.1421 C20H19O+ 3 275.143 -3.47
277.1578 C20H21O+ 3 277.1587 -3.35
279.174 C20H23O+ 3 279.1743 -1.27
280.177 C19[13]CH23O+ 1 280.1782 -4.52
291.1731 C21H23O+ 3 291.1743 -4.24
292.1771 C20[13]CH23O+ 1 292.1782 -3.86
295.1683 C20H23O2+ 3 295.1693 -3.23
297.1837 C20H25O2+ 3 297.1849 -3.95
301.1582 C22H21O+ 3 301.1587 -1.78
302.1619 C21[13]CH21O+ 1 302.1626 -2.43
309.1839 C21H25O2+ 3 309.1849 -3.11
310.1873 C20[13]CH25O2+ 1 310.1888 -4.85
319.1691 C22H23O2+ 3 319.1693 -0.59
320.1717 C21[13]CH23O2+ 1 320.1732 -4.67
321.1742 C20[13]C2H23O2+ 1 321.1765 -7.35
337.1797 C22H25O3+ 2 337.1798 -0.33
338.1825 C21[13]CH25O3+ 1 338.1837 -3.58
339.16 C18H24FO5+ 3 339.1602 -0.71
339.1818 C15H28FO7+ 4 339.1814 1.22
355.1897 C22H27O4+ 3 355.1904 -2.04
356.1935 C21[13]CH27O4+ 1 356.1943 -2.31
357.1917 C18H29O7+ 3 357.1908 2.67
365.2102 C24H29O3+ 2 365.2111 -2.58
375.195 C25H27O3+ 2 375.1955 -1.18
383.2197 C24H31O4+ 3 383.2217 -5.15
393.2059 C25H29O4+ 2 393.206 -0.36
394.2089 C24[13]CH29O4+ 1 394.2099 -2.75
395.2113 C23[13]C2H29O4+ 1 395.2133 -5.1
399.1795 C23H27O6+ 3 399.1802 -1.73
411.2166 C25H31O5+ 2 411.2166 0.04
412.2194 C24[13]CH31O5+ 1 412.2205 -2.6
413.2207 C23[13]C2H31O5+ 1 413.2239 -7.65
431.2217 C28H31O4+ 2 431.2217 0.06
483.2391 C28H35O7+ 1 483.2377 2.75
484.2412 C27[13]CH35O7+ 1 484.2416 -0.81
485.2535 C28H37O7+ 1 485.2534 0.24
486.2564 C27[13]CH37O7+ 1 486.2573 -1.86
487.2579 C26[13]C2H37O7+ 1 487.2606 -5.64
503.2422 C28H36FO7+ 1 503.244 -3.52
504.247 C28H37FO7+ 1 504.2518 -9.54
505.2595 C28H38FO7+ 1 505.2596 -0.24
506.2631 C27[13]CH38FO7+ 1 506.2635 -0.9
507.2655 C26[13]C2H38FO7+ 1 507.2669 -2.79
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
147.0793 2304 6
153.0897 2860 7
185.0946 8988 24
209.1171 2492 6
223.131 4396 11
263.1426 2272 6
275.1421 2788 7
277.1578 5912 15
279.174 63496 169
280.177 11724 31
291.1731 17888 47
292.1771 3920 10
295.1683 2324 6
297.1837 3252 8
301.1582 18376 49
302.1619 4180 11
309.1839 12440 33
310.1873 2664 7
319.1691 72536 193
320.1717 16264 43
321.1742 2660 7
337.1797 65228 174
338.1825 15728 42
339.16 2464 6
339.1818 3256 8
355.1897 31800 84
356.1935 8116 21
357.1917 2060 5
365.2102 2468 6
375.195 3836 10
383.2197 2416 6
393.2059 44868 119
394.2089 12008 32
395.2113 1964 5
399.1795 3020 8
411.2166 313876 838
412.2194 81960 218
413.2207 13876 37
431.2217 3188 8
483.2391 6136 16
484.2412 2580 6
485.2535 211196 564
486.2564 63960 170
487.2579 10580 28
503.2422 7924 21
504.247 4600 12
505.2595 373952 999
506.2631 110568 295
507.2655 17584 46
//
