ACCESSION: MSBNK-Athens_Univ-AU112908
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.840 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 375.2156
MS$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$SPLASH: splash10-052f-0000890000-83c84e3082a6777ce0e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0856 C6H13O3+ 3 133.0859 -2.62
  177.1102 C8H17O4+ 3 177.1121 -11.12
  292.1484 C20H19FN+ 7 292.1496 -4.27
  336.1419 C21H19FNO2+ 6 336.1394 7.28
  380.1608 C23H24O5+ 8 380.1618 -2.58
  413.2048 C23H29N2O5+ 9 413.2071 -5.57
  422.2118 C29H28NO2+ 7 422.2115 0.72
  423.2162 C28[13]CH28NO2+ 1 423.2154 2.01
  430.1887 C26H26N2O4+ 8 430.1887 -0.05
  440.2223 C29H30NO3+ 7 440.222 0.64
  441.2259 C30H30FO2+ 8 441.2224 7.89
  442.2275 C29[13]CH30FO2+ 1 442.2263 2.61
  448.1909 C30H26NO3+ 6 448.1907 0.44
  466.2022 C27H29FNO5+ 5 466.2024 -0.49
  467.2051 C31H28FO3+ 7 467.2017 7.3
  468.2076 C30[13]CH28FO3+ 1 468.2056 4.23
  517.2079 C33H29N2O4+ 2 517.2122 -8.35
  541.2486 C33H34FN2O4+ 1 541.2497 -2.03
  557.2472 C33H34FN2O5+ 1 557.2446 4.53
  558.2463 C33H35FN2O5+ 1 558.2525 -11.06
  559.2599 C33H36FN2O5+ 1 559.2603 -0.61
  560.2637 C32[13]CH36FN2O5+ 1 560.2642 -0.92
  561.2664 C31[13]C2H36FN2O5+ 1 561.2675 -2.05
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  133.0856 536 8
  177.1102 412 6
  292.1484 492 7
  336.1419 404 6
  380.1608 456 6
  413.2048 360 5
  422.2118 2352 35
  423.2162 748 11
  430.1887 484 7
  440.2223 55432 845
  441.2259 19884 303
  442.2275 2408 36
  448.1909 1548 23
  466.2022 10416 158
  467.2051 3436 52
  468.2076 556 8
  517.2079 528 8
  541.2486 440 6
  557.2472 424 6
  558.2463 432 6
  559.2599 65472 999
  560.2637 25172 384
  561.2664 5312 81
//