ACCESSION: MSBNK-Athens_Univ-AU283301
RECORD_TITLE: Betamethasone-17-valerate; 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 2833
CH$NAME: Betamethasone-17-valerate
CH$NAME: Betamethasone 17-valerate
CH$NAME: [9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37FO6
CH$EXACT_MASS: 476.2574171
CH$SMILES: CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO
CH$IUPAC: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3
CH$LINK: CAS
2152-44-5
CH$LINK: PUBCHEM
CID:578771
CH$LINK: INCHIKEY
SNHRLVCMMWUAJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
503068
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 11.043 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$FOCUSED_ION: BASE_PEAK 477.2638
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2647
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: splash10-0a6r-0018900000-ff617b2eb6190a6dd68e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.08 C9H11O+ 2 135.0804 -2.95
147.0794 C10H11O+ 2 147.0804 -7
153.0895 C9H13O2+ 2 153.091 -9.52
161.0943 C11H13O+ 2 161.0961 -11.17
167.1051 C10H15O2+ 2 167.1067 -9.46
171.0799 C12H11O+ 2 171.0804 -2.92
173.0948 C12H13O+ 2 173.0961 -7.18
177.0906 C11H13O2+ 2 177.091 -2.23
185.0943 C13H13O+ 2 185.0961 -9.68
187.0744 C12H11O2+ 2 187.0754 -5.28
203.1058 C13H15O2+ 2 203.1067 -4.19
263.142 C19H19O+ 2 263.143 -3.88
275.1423 C20H19O+ 3 275.143 -2.66
277.1572 C20H21O+ 2 277.1587 -5.53
278.1645 C19[13]CH21O+ 1 278.1626 6.73
279.1735 C20H23O+ 3 279.1743 -3.11
280.1768 C19[13]CH23O+ 1 280.1782 -5.14
281.1838 C18[13]C2H23O+ 1 281.1816 7.77
289.1586 C21H21O+ 3 289.1587 -0.42
291.1731 C21H23O+ 3 291.1743 -4.12
292.1777 C20[13]CH23O+ 1 292.1782 -1.98
295.1689 C20H23O2+ 2 295.1693 -1.21
297.1845 C20H25O2+ 2 297.1849 -1.29
298.1876 C19[13]CH25O2+ 1 298.1888 -4.13
299.1803 C20H24FO+ 4 299.1806 -0.83
301.158 C22H21O+ 3 301.1587 -2.15
307.1689 C21H23O2+ 2 307.1693 -1.01
309.1833 C21H25O2+ 2 309.1849 -5.07
310.1873 C20[13]CH25O2+ 1 310.1888 -4.85
319.1682 C22H23O2+ 2 319.1693 -3.34
320.1717 C21[13]CH23O2+ 1 320.1732 -4.45
325.1777 C21H25O3+ 2 325.1798 -6.59
326.1837 C20[13]CH25O3+ 1 326.1837 -0.09
327.1945 C21H27O3+ 2 327.1955 -2.91
337.1792 C22H25O3+ 2 337.1798 -1.84
338.1824 C21[13]CH25O3+ 1 338.1837 -4.02
339.183 C20[13]C2H25O3+ 1 339.1871 -12.17
355.1904 C26H24F+ 3 355.1857 13.23
356.1933 C25[13]CH24F+ 1 356.1896 10.55
357.1909 C24[13]C2H24F+ 1 357.1929 -5.6
358.1897 C25H26O2+ 2 358.1927 -8.41
373.199 C22H29O5+ 3 373.201 -5.35
375.1971 C22H28FO4+ 2 375.1966 1.29
439.2479 C27H35O5+ 2 439.2479 -0.1
457.2578 C27H37O6+ 1 457.2585 -1.45
458.2616 C26[13]CH37O6+ 1 458.2624 -1.58
459.2623 C25[13]C2H37O6+ 1 459.2657 -7.54
477.2646 C27H38FO6+ 1 477.2647 -0.16
478.2673 C26[13]CH38FO6+ 1 478.2686 -2.65
479.2707 C25[13]C2H38FO6+ 1 479.272 -2.55
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
135.08 1040 5
147.0794 2424 13
153.0895 4280 23
161.0943 1112 6
167.1051 2260 12
171.0799 1828 10
173.0948 1240 6
177.0906 1372 7
185.0943 4156 23
187.0744 2620 14
203.1058 1160 6
263.142 1876 10
275.1423 1652 9
277.1572 3628 20
278.1645 1308 7
279.1735 34688 192
280.1768 7092 39
281.1838 1296 7
289.1586 1384 7
291.1731 4032 22
292.1777 1484 8
295.1689 4788 26
297.1845 6264 34
298.1876 1396 7
299.1803 1132 6
301.158 2388 13
307.1689 3692 20
309.1833 7888 43
310.1873 1908 10
319.1682 14952 82
320.1717 3656 20
325.1777 6268 34
326.1837 1800 9
327.1945 3404 18
337.1792 51780 286
338.1824 12380 68
339.183 2256 12
355.1904 179052 991
356.1933 40684 225
357.1909 10764 59
358.1897 1972 10
373.199 1400 7
375.1971 1584 8
439.2479 1636 9
457.2578 101024 559
458.2616 32784 181
459.2623 5200 28
477.2646 180344 999
478.2673 49188 272
479.2707 7752 42
//
