ACCESSION: MSBNK-Athens_Univ-AU112905
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 50 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$CHROMATOGRAPHY: RETENTION_TIME 10.074 min
AC$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 559.2651
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$SPLASH: splash10-0udi-0092100000-4a5517154ad5f7375ea2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0447 C7H6NO+ 4 120.0444 2.49
223.0946 C12H15O4+ 4 223.0965 -8.35
233.0781 C17H10F+ 4 233.0761 8.42
235.083 C12H13NO4+ 5 235.0839 -3.69
237.097 C16H12FN+ 5 237.0948 9.27
238.1047 C16H13FN+ 6 238.1027 8.6
239.1071 C15[13]CH13FN+ 1 239.1066 2.09
248.0893 C17H11FN+ 6 248.087 9.28
249.0971 C17H12FN+ 6 249.0948 9.23
250.1051 C13H16NO4+ 6 250.1074 -9.09
251.1087 C12[13]CH16NO4+ 1 251.1113 -10.46
252.1186 C17H15FN+ 5 252.1183 1.27
253.1232 C16[13]CH15FN+ 1 253.1222 4.1
262.1045 C18H13FN+ 6 262.1027 7
263.1087 C17[13]CH13FN+ 1 263.1066 8.33
264.0841 C17H11FNO+ 7 264.0819 8.24
264.1205 C18H15FN+ 7 264.1183 8.23
275.1143 C15H17NO4+ 6 275.1152 -3.34
276.0852 C14H14NO5+ 6 276.0866 -5.3
276.1209 C15H18NO4+ 7 276.123 -7.63
277.0941 C13[13]CH14NO5+ 1 277.0906 12.94
277.1251 C19H16FN+ 7 277.1261 -3.54
278.0989 C18H13FNO+ 6 278.0976 4.72
278.133 C18[13]CH16FN+ 1 278.13 10.65
279.1438 C19H18FN+ 7 279.1418 7.14
280.1522 C15H22NO4+ 7 280.1543 -7.71
281.157 C14[13]CH22NO4+ 1 281.1582 -4.45
288.1218 C16H18NO4+ 6 288.123 -4.44
289.1332 C19H17N2O+ 6 289.1335 -1.2
290.1357 C20H17FN+ 7 290.134 6.16
291.1424 C20H18FN+ 6 291.1418 2.12
292.1524 C16H22NO4+ 7 292.1543 -6.74
293.1555 C15[13]CH22NO4+ 1 293.1582 -9.26
294.1333 C15H20NO5+ 7 294.1336 -0.95
294.1673 C20H21FN+ 7 294.1653 6.91
295.1712 C19[13]CH21FN+ 1 295.1692 6.83
300.1213 C17H18NO4+ 7 300.123 -5.7
302.1007 C16H16NO5+ 7 302.1023 -5.4
302.1368 C17H20NO4+ 7 302.1387 -6.22
303.1044 C23H13N+ 6 303.1043 0.39
304.1522 C17H22NO4+ 7 304.1543 -7.16
306.1315 C16H20NO5+ 7 306.1336 -6.97
307.1328 C15[13]CH20NO5+ 1 307.1375 -15.32
316.1518 C22H19FN+ 7 316.1496 7.03
317.1561 C21[13]CH19FN+ 1 317.1535 8.27
318.1314 C17H20NO5+ 7 318.1336 -6.77
318.1681 C18H24NO4+ 7 318.17 -5.88
319.1709 C17[13]CH24NO4+ 1 319.1739 -9.33
320.1107 C20H15FNO2+ 6 320.1081 8.12
320.1476 C17H22NO5+ 7 320.1492 -5.1
321.1524 C16[13]CH22NO5+ 1 321.1532 -2.46
334.128 C20H18N2O3+ 7 334.1312 -9.68
336.1783 C18H26NO5+ 7 336.1805 -6.66
342.1353 C22H18N2O2+ 7 342.1363 -2.74
344.1465 C23H19FNO+ 7 344.1445 5.82
345.1537 C22[13]CH19FNO+ 1 345.1484 15.36
346.1278 C21H18N2O3+ 8 346.1312 -9.94
360.1422 C23H19FNO2+ 7 360.1394 7.8
361.1524 C22H21N2O3+ 8 361.1547 -6.38
362.1585 C23H21FNO2+ 7 362.1551 9.41
362.1935 C24H25FNO+ 7 362.1915 5.58
363.1619 C22[13]CH21FNO2+ 1 363.159 7.98
379.1624 C26H20FN2+ 8 379.1605 4.89
380.1686 C26H21FN2+ 7 380.1683 0.62
380.2051 C24H27FNO2+ 8 380.202 8.19
381.1711 C25[13]CH21FN2+ 1 381.1722 -2.95
398.1822 C22H26N2O5+ 9 398.1836 -3.67
404.207 C25H28N2O3+ 8 404.2094 -6.05
405.211 C24[13]CH28N2O3+ 1 405.2133 -5.8
406.1862 C28H23FN2+ 8 406.184 5.48
407.1922 C27[13]CH23FN2+ 1 407.1879 10.5
422.2152 C29H27FN2+ 8 422.2153 -0.24
423.2214 C28[13]CH27FN2+ 1 423.2192 5.21
424.1594 C27H21FN2O2+ 9 424.1582 2.88
440.2273 C29H29FN2O+ 8 440.2258 3.28
441.2281 C28[13]CH29FN2O+ 1 441.2297 -3.76
466.2073 C30H27FN2O2+ 7 466.2051 4.81
467.2084 C30H29NO4+ 6 467.2091 -1.61
468.2185 C29[13]CH29NO4+ 1 468.213 11.62
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
120.0447 1088 7
223.0946 752 5
233.0781 1520 10
235.083 1048 7
237.097 1552 10
238.1047 10768 72
239.1071 1708 11
248.0893 2512 16
249.0971 10208 68
250.1051 149016 999
251.1087 25792 172
252.1186 5496 36
253.1232 764 5
262.1045 6456 43
263.1087 1824 12
264.0841 1972 13
264.1205 2848 19
275.1143 992 6
276.0852 5396 36
276.1209 47932 321
277.0941 1260 8
277.1251 10804 72
278.0989 936 6
278.133 2084 13
279.1438 2808 18
280.1522 4600 30
281.157 848 5
288.1218 1116 7
289.1332 1084 7
290.1357 2364 15
291.1424 1064 7
292.1524 44520 298
293.1555 9132 61
294.1333 1620 10
294.1673 5268 35
295.1712 1336 8
300.1213 788 5
302.1007 1916 12
302.1368 6184 41
303.1044 820 5
304.1522 1032 6
306.1315 6308 42
307.1328 1304 8
316.1518 2628 17
317.1561 836 5
318.1314 3944 26
318.1681 7028 47
319.1709 1476 9
320.1107 848 5
320.1476 7444 49
321.1524 2028 13
334.128 1008 6
336.1783 2692 18
342.1353 924 6
344.1465 3788 25
345.1537 988 6
346.1278 932 6
360.1422 952 6
361.1524 1104 7
362.1585 16756 112
362.1935 1676 11
363.1619 5000 33
379.1624 1936 12
380.1686 17120 114
380.2051 2360 15
381.1711 4368 29
398.1822 2284 15
404.207 2412 16
405.211 896 6
406.1862 3364 22
407.1922 792 5
422.2152 4704 31
423.2214 1576 10
424.1594 1128 7
440.2273 8092 54
441.2281 2496 16
466.2073 11712 78
467.2084 3780 25
468.2185 768 5
//
