ACCESSION: MSBNK-Athens_Univ-AU112911
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 375.2162
MS$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$SPLASH: splash10-0udi-0092000000-bb6e610ceae5337d9640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0434 CH9FO5+ 4 120.0429 4.93
  209.0747 C15H10F+ 3 209.0761 -6.65
  233.0771 C17H10F+ 4 233.0761 4.11
  237.0933 C13H14FO3+ 4 237.0921 4.91
  238.1018 C16H13FN+ 5 238.1027 -3.4
  239.1059 C15[13]CH13FN+ 1 239.1066 -2.64
  248.0869 C17H11FN+ 5 248.087 -0.41
  249.0936 C17H12FN+ 5 249.0948 -4.75
  250.1021 C17H13FN+ 5 250.1027 -2.32
  251.1058 C17H15O2+ 5 251.1067 -3.3
  252.1155 C16[13]CH15O2+ 1 252.1106 19.55
  262.1018 C18H13FN+ 5 262.1027 -3.15
  263.106 C17[13]CH13FN+ 1 263.1066 -2.11
  264.081 C20H10N+ 5 264.0808 0.93
  264.1183 C18H15FN+ 5 264.1183 0.01
  265.1238 C15H18FO3+ 5 265.1234 1.25
  275.1103 C19H14FN+ 6 275.1105 -0.71
  276.0817 C18H11FNO+ 5 276.0819 -0.75
  276.1178 C19H15FN+ 6 276.1183 -1.71
  277.0837 C17[13]CH11FNO+ 1 277.0858 -7.49
  277.1211 C19H17O2+ 5 277.1223 -4.47
  278.0944 C15H15FO4+ 5 278.0949 -1.74
  278.1298 C18[13]CH17O2+ 1 278.1262 12.76
  279.1398 C16H20FO3+ 6 279.1391 2.59
  280.1475 C16H21FO3+ 6 280.1469 2.18
  281.1521 C15[13]CH21FO3+ 1 281.1508 4.61
  288.1189 C20H15FN+ 6 288.1183 2.08
  289.1257 C20H16FN+ 6 289.1261 -1.34
  290.1347 C20H17FN+ 6 290.134 2.72
  291.1371 C20H19O2+ 5 291.138 -2.79
  292.1486 C20H19FN+ 7 292.1496 -3.32
  293.1523 C19[13]CH19FN+ 1 293.1535 -4.16
  294.1272 C22H16N+ 6 294.1277 -1.78
  294.1625 C17H23FO3+ 5 294.1626 -0.37
  295.167 C16[13]CH23FO3+ 1 295.1665 1.91
  302.0963 C23H12N+ 6 302.0964 -0.53
  302.1334 C21H17FN+ 7 302.134 -1.98
  303.1392 C20[13]CH17FN+ 1 303.1379 4.57
  304.1465 C18H21FO3+ 5 304.1469 -1.47
  306.128 C23H16N+ 6 306.1277 0.99
  307.1354 C22[13]CH16N+ 1 307.1316 12.42
  308.141 C20H20O3+ 5 308.1407 1.13
  316.1491 C22H19FN+ 8 316.1496 -1.46
  317.1549 C19H22FO3+ 6 317.1547 0.36
  318.127 C24H16N+ 6 318.1277 -2.31
  318.1641 C22H21FN+ 7 318.1653 -3.6
  319.132 C23[13]CH16N+ 1 319.1316 1.27
  319.1686 C21[13]CH21FN+ 1 319.1692 -1.87
  320.1065 C23H14NO+ 5 320.107 -1.61
  320.1435 C24H18N+ 6 320.1434 0.5
  321.147 C23[13]CH18N+ 1 321.1473 -0.91
  334.1247 C21H17FNO2+ 6 334.1238 2.8
  336.1759 C22H23FNO+ 7 336.1758 0.35
  338.1548 C21H21FNO2+ 6 338.1551 -0.84
  344.1433 C26H18N+ 6 344.1434 -0.31
  345.1463 C25[13]CH18N+ 1 345.1473 -2.79
  346.1224 C25H16NO+ 5 346.1226 -0.75
  361.1455 C26H19NO+ 5 361.1461 -1.66
  362.155 C23H21FNO2+ 7 362.1551 -0.16
  362.19 C27H24N+ 7 362.1903 -1.04
  363.1573 C22[13]CH21FNO2+ 1 363.159 -4.68
  363.192 C19H27N2O5+ 8 363.1914 1.48
  369.1387 C27H17N2+ 5 369.1386 0.09
  370.1252 C24H17FNO2+ 6 370.1238 3.93
  379.1593 C26H20FN2+ 6 379.1605 -3.08
  380.1649 C26H22NO2+ 7 380.1645 1.16
  380.1964 C24H28O4+ 7 380.1982 -4.75
  381.1677 C25[13]CH22NO2+ 1 381.1684 -1.75
  381.206 C24H29O4+ 6 381.206 -0.19
  388.1334 C27H18NO2+ 7 388.1332 0.51
  398.1754 C26H24NO3+ 7 398.1751 0.85
  404.2017 C26H27FNO2+ 7 404.202 -0.85
  406.1814 C25H25FNO3+ 7 406.1813 0.3
  407.1849 C24[13]CH25FNO3+ 1 407.1852 -0.67
  422.2127 C26H29FNO3+ 7 422.2126 0.21
  423.2179 C25[13]CH29FNO3+ 1 423.2165 3.3
  424.1526 C27H22NO4+ 9 424.1543 -4.16
  440.2228 C26H31FNO4+ 7 440.2232 -0.92
  441.2249 C25[13]CH31FNO4+ 1 441.2271 -4.88
  466.2022 C27H29FNO5+ 5 466.2024 -0.52
  467.2063 C26[13]CH29FNO5+ 1 467.2063 -0.02
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  120.0434 804 6
  209.0747 872 7
  233.0771 1308 11
  237.0933 1900 16
  238.1018 8744 75
  239.1059 1512 13
  248.0869 1504 13
  249.0936 9252 80
  250.1021 115284 999
  251.1058 19908 172
  252.1155 4064 35
  262.1018 4880 42
  263.106 1304 11
  264.081 1328 11
  264.1183 1972 17
  265.1238 664 5
  275.1103 932 8
  276.0817 4276 37
  276.1178 37480 324
  277.0837 876 7
  277.1211 8380 72
  278.0944 696 6
  278.1298 1640 14
  279.1398 1616 14
  280.1475 4560 39
  281.1521 1064 9
  288.1189 800 6
  289.1257 740 6
  290.1347 2012 17
  291.1371 744 6
  292.1486 33420 289
  293.1523 7580 65
  294.1272 1440 12
  294.1625 4032 34
  295.167 780 6
  302.0963 2024 17
  302.1334 4276 37
  303.1392 1340 11
  304.1465 728 6
  306.128 4800 41
  307.1354 880 7
  308.141 620 5
  316.1491 1892 16
  317.1549 700 6
  318.127 2644 22
  318.1641 5372 46
  319.132 796 6
  319.1686 1820 15
  320.1065 632 5
  320.1435 5040 43
  321.147 1104 9
  334.1247 748 6
  336.1759 2144 18
  338.1548 748 6
  344.1433 2336 20
  345.1463 832 7
  346.1224 676 5
  361.1455 904 7
  362.155 12148 105
  362.19 1024 8
  363.1573 3244 28
  363.192 692 5
  369.1387 616 5
  370.1252 1032 8
  379.1593 1040 9
  380.1649 13000 112
  380.1964 1804 15
  381.1677 4204 36
  381.206 672 5
  388.1334 592 5
  398.1754 2004 17
  404.2017 1820 15
  406.1814 2224 19
  407.1849 756 6
  422.2127 3208 27
  423.2179 1040 9
  424.1526 792 6
  440.2228 7328 63
  441.2249 2024 17
  466.2022 8220 71
  467.2063 2852 24
//