ACCESSION: MSBNK-CASMI_2016-SM859351
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8593

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$EXACT_MASS: 558.25300
CH$SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.398 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 557.2455
MS$FOCUSED_ION: PRECURSOR_M/Z 557.2457
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a6s-1085190000-9e43612012842effca5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0279 C2H3N3O- 1 85.0282 -3.08
  92.0491 FH9O4- 1 92.049 0.5
  262.1037 C18H13FN- 1 262.1038 -0.22
  276.1196 C19H15FN- 1 276.1194 0.54
  278.135 C19H17FN- 1 278.1351 -0.35
  295.102 C18H14FNO2- 1 295.1014 1.97
  342.1663 C24H21FN- 1 342.1664 -0.03
  360.1772 C24H23FNO- 2 360.1769 0.87
  395.1557 C29H19N2- 3 395.1554 0.8
  397.1721 C26H22FN2O- 2 397.1722 -0.23
  451.2198 C30H28FN2O- 2 451.2191 1.44
  453.1985 C29H26FN2O2- 2 453.1984 0.25
  477.2343 C32H30FN2O- 2 477.2348 -0.87
  479.2137 C31H28FN2O2- 2 479.214 -0.71
  495.2443 C32H32FN2O2- 2 495.2453 -2.03
  521.2244 C33H30FN2O3- 1 521.2246 -0.33
  539.2356 C33H32FN2O4- 1 539.2352 0.79
  557.2457 C33H34FN2O5- 1 557.2457 -0.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  85.0279 847263.2 161
  92.0491 99713.3 19
  262.1037 78150.5 14
  276.1196 32582.4 6
  278.135 4727995.5 903
  295.102 6011.5 1
  342.1663 6083.7 1
  360.1772 8449.3 1
  395.1557 5746.3 1
  397.1721 3136081 599
  451.2198 6129.1 1
  453.1985 697615.5 133
  477.2343 17479.9 3
  479.2137 129238.1 24
  495.2443 10194.1 1
  521.2244 69734.7 13
  539.2356 36207.4 6
  557.2457 5229042 999
//