ACCESSION: MSBNK-Athens_Univ-AU112903
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.070 min
AC$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 559.2646
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$SPLASH: splash10-0006-0000900000-4009a70e947dcceb6e0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
250.104 C17H13FN+ 6 250.1027 5.27
276.1202 C19H15FN+ 7 276.1183 6.69
292.1519 C20H19FN+ 7 292.1496 8.03
293.1558 C19[13]CH19FN+ 1 293.1535 7.8
294.167 C20H21FN+ 7 294.1653 5.88
318.168 C18H24NO4+ 7 318.17 -6.15
336.1434 C20H20N2O3+ 7 336.1468 -10.35
362.157 C23H21FNO2+ 6 362.1551 5.19
380.1671 C26H21FN2+ 6 380.1683 -3.13
380.2022 C24H27FNO2+ 7 380.202 0.36
381.1716 C25[13]CH21FN2+ 1 381.1722 -1.53
398.178 C29H22N2+ 6 398.1778 0.53
399.1841 C28[13]CH22N2+ 1 399.1817 6.19
404.2046 C26H27FNO2+ 8 404.202 6.32
406.1467 C30H18N2+ 6 406.1464 0.55
422.2159 C29H27FN2+ 8 422.2153 1.51
423.2186 C28[13]CH27FN2+ 1 423.2192 -1.42
424.1618 C32H21F+ 9 424.1622 -0.95
430.1851 C30H23FN2+ 8 430.184 2.57
440.2273 C29H29FN2O+ 8 440.2258 3.37
441.2301 C29H31NO3+ 7 441.2298 0.51
442.2326 C30H31FO2+ 8 442.2303 5.36
443.2363 C29[13]CH31FO2+ 1 443.2342 4.76
448.1945 C30H25FN2O+ 8 448.1945 -0.09
449.1971 C29[13]CH25FN2O+ 1 449.1984 -3.1
466.2057 C30H27FN2O2+ 6 466.2051 1.31
467.2089 C30H29NO4+ 6 467.2091 -0.48
468.2089 C29[13]CH29NO4+ 1 468.213 -8.81
517.2197 C31H32FNO5+ 3 517.2259 -12.04
559.2641 C33H36FN2O5+ 1 559.2603 6.86
560.2683 C32[13]CH36FN2O5+ 1 560.2642 7.34
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
250.104 5836 31
276.1202 1700 9
292.1519 14572 79
293.1558 2716 14
294.167 2352 12
318.168 1120 6
336.1434 1500 8
362.157 2684 14
380.1671 7068 38
380.2022 1004 5
381.1716 2112 11
398.178 3116 16
399.1841 1108 6
404.2046 2840 15
406.1467 1204 6
422.2159 16144 87
423.2186 5544 30
424.1618 1936 10
430.1851 1804 9
440.2273 183516 999
441.2301 53688 292
442.2326 7188 39
443.2363 1104 6
448.1945 3216 17
449.1971 1100 5
466.2057 14624 79
467.2089 5188 28
468.2089 948 5
517.2197 1148 6
559.2641 8552 46
560.2683 3324 18
//
