MassBank Record: AU112910

Home Search Record Index Data Privacy Imprint


Atorvastatin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU112910
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1129

CH$NAME: Atorvastatin CH$NAME: atorvastatin CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C33H35FN2O5 CH$EXACT_MASS: 558.2530004 CH$SMILES: CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)/C(=N/c4ccccc4)/O CH$IUPAC: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 CH$LINK: CAS 134523-00-5 CH$LINK: CHEBI 39548 CH$LINK: KEGG C06834 CH$LINK: PUBCHEM CID:60823 CH$LINK: INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N CH$LINK: CHEMSPIDER 54810 CH$LINK: COMPTOX DTXSID8029868
AC$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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.816 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 375.2168 MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0006-0095800000-a0851390e4802e086a2a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0439 C7H6NO+ 4 120.0444 -3.82 133.0856 C6H13O3+ 3 133.0859 -2.32 233.0752 C17H10F+ 5 233.0761 -4.02 238.1025 C16H13FN+ 4 238.1027 -0.85 239.1055 C16H15O2+ 5 239.1067 -4.89 248.0857 C14H13FO3+ 5 248.0843 5.4 249.0942 C17H12FN+ 5 249.0948 -2.39 250.1022 C17H13FN+ 4 250.1027 -1.72 251.1056 C17H15O2+ 5 251.1067 -4.32 252.1146 C16[13]CH15O2+ 1 252.1106 15.95 262.1032 C18H13FN+ 5 262.1027 1.94 263.1061 C18H15O2+ 5 263.1067 -1.97 264.0819 C17H11FNO+ 5 264.0819 -0.14 264.1159 C15H17FO3+ 5 264.1156 0.92 276.0792 C15H13FO4+ 5 276.0792 -0.16 276.1173 C19H15FN+ 7 276.1183 -3.64 277.1213 C19H17O2+ 5 277.1223 -3.55 278.131 C18[13]CH17O2+ 1 278.1262 17.35 279.1423 C19H18FN+ 6 279.1418 1.73 280.1485 C19H19FN+ 7 280.1496 -3.83 281.1511 C18[13]CH19FN+ 1 281.1535 -8.7 290.1325 C17H19FO3+ 6 290.1313 4.1 292.1494 C20H19FN+ 6 292.1496 -0.81 293.1524 C19[13]CH19FN+ 1 293.1535 -3.64 294.093 C18H13FNO2+ 5 294.0925 1.64 294.1296 C19H17FNO+ 6 294.1289 2.45 294.1639 C17H23FO3+ 7 294.1626 4.52 295.0954 C18H15O4+ 5 295.0965 -3.51 295.168 C16[13]CH23FO3+ 1 295.1665 5.16 302.0995 C20H13FNO+ 7 302.0976 6.29 302.1347 C21H17FN+ 7 302.134 2.37 303.1365 C13H20FN2O5+ 6 303.1351 4.58 304.1472 C18H21FO3+ 6 304.1469 1 306.128 C23H16N+ 6 306.1277 0.95 307.1314 C20H19O3+ 6 307.1329 -4.76 308.1434 C23H18N+ 6 308.1434 0.22 316.1513 C22H19FN+ 7 316.1496 5.52 318.1283 C24H16N+ 6 318.1277 1.76 318.1659 C22H21FN+ 8 318.1653 2.1 319.1334 C21H19O3+ 5 319.1329 1.74 319.1674 C21[13]CH21FN+ 1 319.1692 -5.57 320.1104 C20H15FNO2+ 6 320.1081 7.14 320.1439 C24H18N+ 6 320.1434 1.58 321.147 C23[13]CH18N+ 1 321.1473 -0.91 334.1984 C23H25FN+ 7 334.1966 5.52 336.1421 C21H19FNO2+ 6 336.1394 7.92 336.1746 C25H22N+ 6 336.1747 -0.28 337.1764 C17H25N2O5+ 8 337.1758 1.89 344.1452 C23H19FNO+ 8 344.1445 1.89 344.1786 C21H25FO3+ 7 344.1782 1.01 360.1398 C23H19FNO2+ 7 360.1394 1.13 360.2146 C25H27FN+ 7 360.2122 6.53 361.1472 C23H20FNO2+ 7 361.1473 -0.08 362.1549 C23H21FNO2+ 7 362.1551 -0.63 362.1939 C20H28NO5+ 8 362.1962 -6.33 363.1594 C23H23O4+ 5 363.1591 0.95 364.1641 C22[13]CH23O4+ 1 364.163 3.17 369.1388 C27H17N2+ 5 369.1386 0.51 370.1225 C23H18N2O3+ 6 370.1312 -23.62 370.1341 C23H18N2O3+ 4 370.1312 7.93 378.2238 C25H29FNO+ 8 378.2228 2.85 379.1591 C23H22FNO3+ 6 379.1578 3.29 380.1654 C23H23FNO3+ 7 380.1656 -0.63 380.2015 C24H27FNO2+ 7 380.202 -1.32 381.1684 C23H25O5+ 8 381.1697 -3.28 381.2011 C23[13]CH27FNO2+ 1 381.2059 -12.64 382.1721 C22[13]CH25O5+ 1 382.1736 -3.72 388.1335 C27H18NO2+ 7 388.1332 0.68 398.1778 C29H22N2+ 6 398.1778 0.2 399.179 C28[13]CH22N2+ 1 399.1817 -6.73 402.1856 C29H24NO+ 7 402.1852 0.9 404.201 C29H26NO+ 7 404.2009 0.36 405.2038 C28[13]CH26NO+ 1 405.2048 -2.37 406.1444 C24H21FNO4+ 7 406.1449 -1.29 406.1795 C28H24NO2+ 6 406.1802 -1.53 411.1837 C24H26FNO4+ 7 411.184 -0.79 422.2134 C26H29FNO3+ 7 422.2126 1.82 423.2155 C26H31O5+ 8 423.2166 -2.58 424.154 C27H22NO4+ 8 424.1543 -0.86 424.2188 C25[13]CH31O5+ 1 424.2205 -3.98 425.1569 C26[13]CH22NO4+ 1 425.1582 -3.21 430.1811 C27H25FNO3+ 7 430.1813 -0.56 440.2239 C26H31FNO4+ 8 440.2232 1.59 441.2266 C29H31NO3+ 8 441.2298 -7.4 442.228 C28[13]CH31NO3+ 1 442.2337 -13.07 448.1888 C30H26NO3+ 8 448.1907 -4.39 466.2028 C27H29FNO5+ 6 466.2024 0.89 467.2059 C30H29NO4+ 7 467.2091 -6.78 468.2093 C29[13]CH29NO4+ 1 468.213 -7.96 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 120.0439 680 9 133.0856 736 10 233.0752 384 5 238.1025 2608 36 239.1055 440 6 248.0857 448 6 249.0942 1856 25 250.1022 40772 564 251.1056 8632 119 252.1146 2296 31 262.1032 1756 24 263.1061 364 5 264.0819 416 5 264.1159 404 5 276.0792 1228 17 276.1173 13924 192 277.1213 3380 46 278.131 528 7 279.1423 1484 20 280.1485 4080 56 281.1511 668 9 290.1325 1136 15 292.1494 49260 682 293.1524 10552 146 294.093 728 10 294.1296 1080 14 294.1639 6228 86 295.0954 428 5 295.168 1212 16 302.0995 776 10 302.1347 1644 22 303.1365 532 7 304.1472 640 8 306.128 2056 28 307.1314 600 8 308.1434 896 12 316.1513 540 7 318.1283 1700 23 318.1659 4580 63 319.1334 436 6 319.1674 1564 21 320.1104 424 5 320.1439 3008 41 321.147 512 7 334.1984 632 8 336.1421 784 10 336.1746 1976 27 337.1764 624 8 344.1452 1624 22 344.1786 428 5 360.1398 708 9 360.2146 440 6 361.1472 868 12 362.1549 12576 174 362.1939 1040 14 363.1594 3280 45 364.1641 616 8 369.1388 816 11 370.1225 440 6 370.1341 544 7 378.2238 1992 27 379.1591 1620 22 380.1654 23388 323 380.2015 2816 38 381.1684 6880 95 381.2011 820 11 382.1721 820 11 388.1335 620 8 398.1778 6900 95 399.179 1524 21 402.1856 632 8 404.201 5404 74 405.2038 1424 19 406.1444 1276 17 406.1795 944 13 411.1837 432 5 422.2134 17452 241 423.2155 4676 64 424.154 2156 29 424.2188 872 12 425.1569 440 6 430.1811 832 11 440.2239 72136 999 441.2266 20856 288 442.228 3460 47 448.1888 788 10 466.2028 15348 212 467.2059 4372 60 468.2093 492 6 //