ACCESSION: MSBNK-Athens_Univ-AU112901
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: Ramp 26.8-40.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1129

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$EXACT_MASS: 558.2530
CH$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 134523-03-8
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 26.8-40.2 eV
AC$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 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 559.2694
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-0006-0031900000-4081fba1ae61b0d871cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0556 C3H8O+ 1 60.057 -22.92
  133.0871 C6H13O3+ 3 133.0859 8.86
  238.1045 C16H13FN+ 8 238.1027 7.71
  249.096 C17H12FN+ 9 249.0948 4.74
  250.1046 C17H13FN+ 9 250.1027 7.98
  251.1078 C14H16FO3+ 8 251.1078 -0.16
  252.1205 C17H15FN+ 9 252.1183 8.83
  276.1217 C15H18NO4+ 9 276.123 -4.8
  277.1246 C16H18FO3+ 10 277.1234 4.12
  279.1479 C12H22FNO5+ 8 279.1477 0.74
  280.1528 C15H22NO4+ 10 280.1543 -5.48
  290.1368 C16H20NO4+ 10 290.1387 -6.6
  292.1528 C16H22NO4+ 10 292.1543 -5.36
  293.1573 C20H20FN+ 9 293.1574 -0.44
  294.0985 C17H14N2O3+ 8 294.0999 -4.67
  294.1669 C20H21FN+ 10 294.1653 5.63
  295.1709 C17H24FO3+ 10 295.1704 1.83
  302.1389 C17H20NO4+ 9 302.1387 0.61
  306.1343 C16H20NO5+ 10 306.1336 2.22
  318.1312 C21H17FNO+ 10 318.1289 7.39
  318.1687 C18H24NO4+ 10 318.17 -3.94
  320.1468 C21H19FNO+ 10 320.1445 7.06
  336.1791 C18H26NO5+ 10 336.1805 -4.34
  344.1482 C19H22NO5+ 11 344.1492 -2.96
  362.1585 C23H21FNO2+ 9 362.1551 9.54
  363.1629 C23H22FNO2+ 11 363.1629 -0.13
  378.2276 C21H32NO5+ 12 378.2275 0.34
  379.1637 C22H23N2O4+ 11 379.1652 -3.91
  380.1691 C26H21FN2+ 10 380.1683 1.9
  381.1751 C26H22FN2+ 11 381.1762 -2.82
  398.1813 C22H26N2O5+ 12 398.1836 -5.94
  404.2064 C25H28N2O3+ 10 404.2094 -7.46
  405.2098 C26H28FNO2+ 12 405.2099 -0.12
  406.1496 C27H19FN2O+ 12 406.1476 4.92
  406.1942 C26H27FO3+ 13 406.1939 0.9
  422.2173 C29H27FN2+ 12 422.2153 4.74
  423.2207 C26H30FNO3+ 13 423.2204 0.75
  424.1612 C32H21F+ 12 424.1622 -2.38
  424.2272 C29H30NO2+ 13 424.2271 0.25
  430.1902 C23H27FN2O5+ 13 430.1899 0.81
  431.1865 C27H27O5+ 12 431.1853 2.69
  440.2282 C25H32N2O5+ 13 440.2306 -5.35
  441.2316 C26H32FNO4+ 13 441.231 1.3
  442.2326 C30H31FO2+ 13 442.2303 5.38
  448.196 C30H25FN2O+ 12 448.1945 3.25
  449.1947 C31H26FO2+ 12 449.1911 7.96
  466.2086 C30H27FN2O2+ 10 466.2051 7.38
  467.2124 C33H27N2O+ 10 467.2118 1.22
  468.2184 C27H31FNO5+ 10 468.2181 0.77
  559.2666 C33H36FN2O5+ 1 559.2603 11.27
  560.2696 C31H36N4O6+ 2 560.2629 11.84
  561.2732 C32H36FN3O5+ 3 561.2634 17.51
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  60.0556 568 6
  133.0871 420 5
  238.1045 1048 12
  249.096 608 7
  250.1046 16848 204
  251.1078 1964 23
  252.1205 840 10
  276.1217 4392 53
  277.1246 1404 17
  279.1479 520 6
  280.1528 1536 18
  290.1368 428 5
  292.1528 17900 217
  293.1573 3228 39
  294.0985 424 5
  294.1669 2860 34
  295.1709 696 8
  302.1389 744 9
  306.1343 596 7
  318.1312 560 6
  318.1687 2084 25
  320.1468 1244 15
  336.1791 1004 12
  344.1482 520 6
  362.1585 4752 57
  363.1629 904 10
  378.2276 828 10
  379.1637 468 5
  380.1691 9880 120
  381.1751 1800 21
  398.1813 3056 37
  404.2064 2408 29
  405.2098 912 11
  406.1496 524 6
  406.1942 416 5
  422.2173 8624 104
  423.2207 3076 37
  424.1612 836 10
  424.2272 520 6
  430.1902 560 6
  431.1865 468 5
  440.2282 82200 999
  441.2316 25936 315
  442.2326 3300 40
  448.196 1324 16
  449.1947 608 7
  466.2086 9676 117
  467.2124 2888 35
  468.2184 660 8
  559.2666 5468 66
  560.2696 2396 29
  561.2732 672 8
//