ACCESSION: MSBNK-Athens_Univ-AU112902
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.045 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$FOCUSED_ION: BASE_PEAK 559.2633
MS$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$SPLASH: splash10-052f-0000980000-6751fefdee0a257e52f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  292.1468 C17H21FO3+ 5 292.1469 -0.26
  380.1655 C23H23FNO3+ 7 380.1656 -0.41
  404.2077 C25H28N2O3+ 8 404.2094 -4.32
  422.2156 C29H27FN2+ 8 422.2153 0.77
  423.2179 C28[13]CH27FN2+ 1 423.2192 -3.07
  430.1836 C30H23FN2+ 8 430.184 -0.92
  440.2268 C29H29FN2O+ 8 440.2258 2.13
  441.2296 C29H31NO3+ 7 441.2298 -0.66
  442.2331 C28[13]CH31NO3+ 1 442.2337 -1.4
  448.1954 C30H25FN2O+ 7 448.1945 1.88
  449.1987 C29[13]CH25FN2O+ 1 449.1984 0.5
  466.207 C30H27FN2O2+ 7 466.2051 4.16
  467.2074 C30H29NO4+ 7 467.2091 -3.66
  468.2114 C29[13]CH29NO4+ 1 468.213 -3.34
  517.2126 C33H29N2O4+ 2 517.2122 0.88
  541.2523 C33H34FN2O4+ 1 541.2497 4.83
  559.2646 C33H36FN2O5+ 1 559.2603 7.77
  560.2674 C32[13]CH36FN2O5+ 1 560.2642 5.71
  561.272 C31[13]C2H36FN2O5+ 1 561.2675 7.91
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  292.1468 792 9
  380.1655 488 5
  404.2077 528 6
  422.2156 3428 40
  423.2179 920 10
  430.1836 432 5
  440.2268 73496 873
  441.2296 21028 249
  442.2331 3308 39
  448.1954 2104 25
  449.1987 680 8
  466.207 13568 161
  467.2074 3196 37
  468.2114 680 8
  517.2126 516 6
  541.2523 800 9
  559.2646 84064 999
  560.2674 28760 341
  561.272 5792 68
//