ACCESSION: MSBNK-Athens_Univ-AU282501
RECORD_TITLE: Amcinonide; 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 2825
CH$NAME: Amcinonide
CH$NAME: [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1`-cyclopentane]-8-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H35FO7
CH$EXACT_MASS: 502.2366817
CH$SMILES: [H][C@@]12C[C@H]3OC4(CCCC4)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
CH$LINK: CAS
51022-69-6
CH$LINK: CHEBI
31199
CH$LINK: KEGG
D01387
CH$LINK: PUBCHEM
CID:443958
CH$LINK: INCHIKEY
ILKJAFIWWBXGDU-MOGDOJJUSA-N
CH$LINK: CHEMSPIDER
392009
CH$LINK: COMPTOX
DTXSID6045905
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 11.193 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$FOCUSED_ION: BASE_PEAK 503.2429
MS$FOCUSED_ION: PRECURSOR_M/Z 503.244
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: splash10-0ue9-0017890000-2fcfbbe24413b97c39d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0814 C6H12FO2+ 2 135.0816 -1.54
147.079 C10H11O+ 2 147.0804 -10.04
151.0725 C9H11O2+ 1 151.0754 -18.76
187.0761 C9H12FO3+ 2 187.0765 -1.87
211.1073 C15H15O+ 1 211.1117 -21.18
213.1279 C15H17O+ 2 213.1274 2.34
223.1114 C16H15O+ 2 223.1117 -1.73
225.1269 C16H17O+ 2 225.1274 -2.1
237.1254 C17H17O+ 2 237.1274 -8.39
239.0901 C12H15O5+ 4 239.0914 -5.41
251.144 C15H20FO2+ 4 251.1442 -0.71
253.1575 C18H21O+ 2 253.1587 -4.67
261.1275 C19H17O+ 3 261.1274 0.44
263.1409 C19H19O+ 2 263.143 -7.99
265.1581 C19H21O+ 3 265.1587 -2.28
275.1418 C20H19O+ 2 275.143 -4.49
277.1188 C19H17O2+ 2 277.1223 -12.48
279.1372 C19H19O2+ 3 279.138 -2.63
281.1555 C16H22FO3+ 3 281.1547 2.8
283.1682 C19H23O2+ 3 283.1693 -3.86
293.1525 C17H22FO3+ 3 293.1547 -7.79
294.1591 C16[13]CH22FO3+ 1 294.1587 1.59
297.1477 C19H21O3+ 2 297.1485 -2.79
303.1368 C21H19O2+ 3 303.138 -3.7
304.1424 C20[13]CH19O2+ 1 304.1419 1.73
311.1639 C20H23O3+ 2 311.1642 -0.89
312.1676 C19[13]CH23O3+ 1 312.1681 -1.56
313.1624 C16H25O6+ 4 313.1646 -6.87
314.1683 C20H23FO2+ 4 314.1677 2.03
321.1478 C21H21O3+ 2 321.1485 -2.39
322.1511 C20[13]CH21O3+ 1 322.1524 -4.18
323.1527 C14H24FO7+ 2 323.1501 8.27
339.1589 C25H20F+ 3 339.1544 13.42
340.1619 C24[13]CH20F+ 1 340.1583 10.82
341.1597 C23[13]C2H20F+ 1 341.1616 -5.63
353.1722 C26H22F+ 3 353.17 6.08
357.1708 C21H25O5+ 4 357.1697 3.32
358.1712 C20[13]CH25O5+ 1 358.1736 -6.7
359.1648 C21H24FO4+ 2 359.1653 -1.33
360.1665 C24H24O3+ 3 360.172 -15.17
363.1578 C23H23O4+ 3 363.1591 -3.46
371.1857 C22H27O5+ 3 371.1853 1.17
381.1684 C20H26FO6+ 3 381.1708 -6.19
382.1773 C19[13]CH26FO6+ 1 382.1747 6.72
383.1749 C27H24FO+ 2 383.1806 -14.83
399.1801 C23H27O6+ 3 399.1802 -0.33
400.1836 C22[13]CH27O6+ 1 400.1841 -1.35
401.1822 C23H26FO5+ 3 401.1759 15.73
402.1808 C26H26O4+ 2 402.1826 -4.44
405.2018 C26H29O4+ 2 405.206 -10.48
407.1464 C28H20FO2+ 3 407.1442 5.43
419.1864 C26H27O5+ 2 419.1853 2.62
420.1875 C25[13]CH27O5+ 1 420.1892 -4.13
423.2175 C26H31O5+ 2 423.2166 2.09
424.2201 C25[13]CH31O5+ 1 424.2205 -0.87
441.2289 C23H34FO7+ 2 441.2283 1.33
449.1537 C26H25O7+ 1 449.1595 -12.93
465.2281 C28H33O6+ 2 465.2272 1.91
466.2293 C27[13]CH33O6+ 1 466.2311 -3.69
467.1589 C26H24FO7+ 1 467.1501 18.96
467.2362 C28H35O6+ 2 467.2428 -14.11
469.1567 C26H26FO7+ 1 469.1657 -19.15
483.2377 C28H35O7+ 1 483.2377 -0.15
484.2409 C27[13]CH35O7+ 1 484.2416 -1.51
485.2424 C26[13]C2H35O7+ 1 485.245 -5.39
487.1257 C28H20FO7+ 1 487.1188 14.25
503.2438 C28H36FO7+ 1 503.244 -0.37
504.2476 C27[13]CH36FO7+ 1 504.2479 -0.54
505.2484 C26[13]C2H36FO7+ 1 505.2512 -5.57
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
135.0814 368 5
147.079 456 7
151.0725 348 5
187.0761 520 8
211.1073 388 6
213.1279 604 9
223.1114 776 12
225.1269 384 6
237.1254 412 6
239.0901 372 5
251.144 324 5
253.1575 644 10
261.1275 504 7
263.1409 516 8
265.1581 472 7
275.1418 760 12
277.1188 436 6
279.1372 944 14
281.1555 664 10
283.1682 612 9
293.1525 3048 48
294.1591 456 7
297.1477 420 6
303.1368 1648 26
304.1424 356 5
311.1639 3384 53
312.1676 560 8
313.1624 884 13
314.1683 468 7
321.1478 5408 85
322.1511 1080 17
323.1527 512 8
339.1589 16360 258
340.1619 3804 60
341.1597 940 14
353.1722 1400 22
357.1708 1856 29
358.1712 416 6
359.1648 648 10
360.1665 404 6
363.1578 968 15
371.1857 672 10
381.1684 5748 90
382.1773 1316 20
383.1749 396 6
399.1801 21192 334
400.1836 6232 98
401.1822 1648 26
402.1808 364 5
405.2018 428 6
407.1464 344 5
419.1864 1160 18
420.1875 320 5
423.2175 2332 36
424.2201 732 11
441.2289 588 9
449.1537 352 5
465.2281 5620 88
466.2293 2008 31
467.1589 1056 16
467.2362 624 9
469.1567 336 5
483.2377 43284 683
484.2409 16988 268
485.2424 2844 44
487.1257 532 8
503.2438 63268 999
504.2476 21428 338
505.2484 4680 73
//
