ACCESSION: MSBNK-Athens_Univ-AU112904
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.096 min
AC$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 559.2643
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$SPLASH: splash10-0006-0085900000-e1a4447e4c9a4bda83b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0448 C7H6NO+ 3 120.0444 3.03
237.0983 C12H15NO4+ 5 237.0996 -5.14
238.1047 C16H13FN+ 6 238.1027 8.76
239.1087 C13H16FO3+ 4 239.1078 3.58
248.0901 C13H14NO4+ 6 248.0917 -6.72
249.097 C17H12FN+ 6 249.0948 8.91
250.1043 C17H13FN+ 6 250.1027 6.5
251.1078 C16[13]CH13FN+ 1 251.1066 4.96
262.1055 C14H16NO4+ 6 262.1074 -7.34
263.1131 C14H17NO4+ 7 263.1152 -7.99
264.1152 C15H17FO3+ 5 264.1156 -1.79
276.0853 C14H14NO5+ 6 276.0866 -4.95
276.1206 C19H15FN+ 7 276.1183 8.23
277.0859 C18H13O3+ 5 277.0859 0.02
277.1244 C16H18FO3+ 6 277.1234 3.6
278.128 C15[13]CH18FO3+ 1 278.1274 2.4
279.145 C15H21NO4+ 6 279.1465 -5.33
280.1514 C19H19FN+ 7 280.1496 6.3
281.1517 C18[13]CH19FN+ 1 281.1535 -6.46
290.1358 C20H17FN+ 7 290.134 6.48
292.1519 C20H19FN+ 7 292.1496 7.78
293.1546 C19[13]CH19FN+ 1 293.1535 3.8
294.0933 C18H13FNO2+ 5 294.0925 2.69
294.1325 C15H20NO5+ 6 294.1336 -3.66
294.1668 C20H21FN+ 7 294.1653 5.42
295.1715 C19[13]CH21FN+ 1 295.1692 8.01
302.0999 C20H13FNO+ 7 302.0976 7.7
302.1366 C17H20NO4+ 7 302.1387 -6.74
303.1396 C18H20FO3+ 6 303.1391 1.74
304.1523 C17H22NO4+ 7 304.1543 -6.63
306.13 C20H17FNO+ 7 306.1289 3.75
307.1319 C20H19O3+ 5 307.1329 -3.08
316.1528 C18H22NO4+ 7 316.1543 -5
318.1319 C17H20NO5+ 7 318.1336 -5.2
318.1687 C18H24NO4+ 7 318.17 -3.95
319.1343 C18H20FO4+ 6 319.134 0.83
319.1726 C17[13]CH24NO4+ 1 319.1739 -3.98
320.1474 C17H22NO5+ 7 320.1492 -5.69
334.197 C23H25FN+ 9 334.1966 1.44
336.1434 C20H20N2O3+ 7 336.1468 -10.39
336.1779 C22H23FNO+ 7 336.1758 6.12
344.1497 C19H22NO5+ 8 344.1492 1.43
344.1838 C20H26NO4+ 7 344.1856 -5.36
345.1517 C26H19N+ 7 345.1512 1.53
346.1267 C22H17FNO2+ 7 346.1238 8.47
360.1389 C26H18NO+ 6 360.1383 1.59
360.2142 C25H27FN+ 8 360.2122 5.62
361.1491 C23H20FNO2+ 6 361.1473 5.19
362.1581 C23H21FNO2+ 7 362.1551 8.44
363.1612 C22[13]CH21FNO2+ 1 363.159 5.96
363.1969 C21H28FO4+ 6 363.1966 0.85
369.1416 C24H18FN2O+ 7 369.1398 5.02
378.2252 C21H32NO5+ 8 378.2275 -5.95
379.1603 C26H20FN2+ 7 379.1605 -0.64
379.233 C25H30FNO+ 8 379.2306 6.22
380.1689 C26H21FN2+ 8 380.1683 1.41
380.2033 C24H27FNO2+ 6 380.202 3.4
381.1721 C26H23NO2+ 6 381.1723 -0.68
381.2048 C23[13]CH27FNO2+ 1 381.2059 -2.96
382.172 C25[13]CH23NO2+ 1 382.1762 -11.02
388.1403 C23H20N2O4+ 8 388.1418 -3.72
398.1787 C26H23FN2O+ 6 398.1789 -0.52
399.1841 C25[13]CH23FN2O+ 1 399.1828 3.22
402.1905 C25H26N2O3+ 8 402.1938 -8.19
404.2048 C26H27FNO2+ 8 404.202 6.87
405.2068 C25[13]CH27FNO2+ 1 405.2059 2.21
406.1485 C27H19FN2O+ 7 406.1476 2.22
406.1868 C24H26N2O4+ 9 406.1887 -4.7
411.1902 C23H27N2O5+ 9 411.1914 -3.04
412.1755 C26H24N2O3+ 8 412.1781 -6.41
422.216 C29H27FN2+ 8 422.2153 1.81
423.2184 C29H29NO2+ 8 423.2193 -1.98
424.1601 C27H21FN2O2+ 10 424.1582 4.68
424.2206 C28[13]CH29NO2+ 1 424.2232 -6.15
425.1646 C26[13]CH21FN2O2+ 1 425.1621 5.87
430.1811 C27H25FNO3+ 7 430.1813 -0.4
440.2266 C29H29FN2O+ 8 440.2258 1.81
441.2294 C29H31NO3+ 8 441.2298 -1.06
442.2317 C28[13]CH31NO3+ 1 442.2337 -4.74
448.1961 C30H25FN2O+ 8 448.1945 3.39
466.2068 C30H27FN2O2+ 7 466.2051 3.56
467.2094 C30H29NO4+ 6 467.2091 0.52
468.2099 C29[13]CH29NO4+ 1 468.213 -6.67
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
120.0448 668 8
237.0983 424 5
238.1047 2752 36
239.1087 456 6
248.0901 476 6
249.097 1640 21
250.1043 46768 618
251.1078 7452 98
262.1055 1468 19
263.1131 500 6
264.1152 548 7
276.0853 1272 16
276.1206 15076 199
277.0859 608 8
277.1244 3364 44
278.128 676 8
279.145 1720 22
280.1514 3776 49
281.1517 780 10
290.1358 908 11
292.1519 49116 649
293.1546 11108 146
294.0933 784 10
294.1325 904 11
294.1668 7528 99
295.1715 1288 17
302.0999 792 10
302.1366 1752 23
303.1396 444 5
304.1523 1012 13
306.13 1784 23
307.1319 600 7
316.1528 784 10
318.1319 1652 21
318.1687 5032 66
319.1343 452 5
319.1726 1340 17
320.1474 2732 36
334.197 660 8
336.1434 696 9
336.1779 2116 27
344.1497 1664 21
344.1838 528 6
345.1517 396 5
346.1267 436 5
360.1389 1332 17
360.2142 484 6
361.1491 852 11
362.1581 11664 154
363.1612 3036 40
363.1969 552 7
369.1416 800 10
378.2252 1356 17
379.1603 3120 41
379.233 456 6
380.1689 25740 340
380.2033 2700 35
381.1721 6240 82
381.2048 904 11
382.172 700 9
388.1403 864 11
398.1787 6852 90
399.1841 2008 26
402.1905 628 8
404.2048 5740 75
405.2068 1832 24
406.1485 1232 16
406.1868 824 10
411.1902 612 8
412.1755 544 7
422.216 19152 253
423.2184 5552 73
424.1601 2144 28
424.2206 844 11
425.1646 492 6
430.1811 1140 15
440.2266 75592 999
441.2294 23072 304
442.2317 3104 41
448.1961 832 10
466.2068 14612 193
467.2094 5240 69
468.2099 872 11
//
