ACCESSION: MSBNK-Athens_Univ-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
//