ACCESSION: MSBNK-Eawag-EA281009
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2810

CH$NAME: Atorvastatin
CH$NAME: (3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₃₅FN₂O₅
CH$EXACT_MASS: 558.2530
CH$SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
CH$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$LINK: CAS 134523-03-8
CH$LINK: CHEBI 39548
CH$LINK: HMDB HMDB05006
CH$LINK: KEGG D07474
CH$LINK: PUBCHEM CID:60823
CH$LINK: INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N
CH$LINK: CHEMSPIDER 54810
CH$LINK: COMPTOX DTXSID8029868

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 559.2616
MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-0011900000-b8fc562d4be5ffb07f59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  250.1025 C17H13FN+ 1 250.1027 -0.54
  252.1181 C17H15FN+ 1 252.1183 -0.81
  276.1191 C19H15FN+ 1 276.1183 2.85
  292.1496 C20H19FN+ 1 292.1496 -0.15
  294.165 C20H21FN+ 1 294.1653 -0.73
  318.1657 C22H21FN+ 1 318.1653 1.34
  353.2683 C16H36FN3O4+ 3 353.2684 -0.41
  362.1545 C26H20NO+ 2 362.1539 1.54
  380.1659 C23H23FNO3+ 2 380.1656 0.71
  380.202 C24H27FNO2+ 2 380.202 -0.22
  398.1758 C23H25FNO4+ 3 398.1762 -1.01
  404.2021 C26H27FNO2+ 2 404.202 0.11
  422.2127 C26H29FNO3+ 2 422.2126 0.31
  424.1551 C30H20N2O+ 3 424.157 -4.58
  430.18 C30H24NO2+ 2 430.1802 -0.38
  440.2231 C26H31FNO4+ 3 440.2232 -0.14
  448.1916 C27H27FNO4+ 3 448.1919 -0.56
  466.203 C27H29FNO5+ 4 466.2024 1.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  250.1025 17561.7 53
  252.1181 1900.5 5
  276.1191 5828 17
  292.1496 56266.7 170
  294.165 6756.3 20
  318.1657 3321.8 10
  353.2683 1597.6 4
  362.1545 7900.6 23
  380.1659 24447 74
  380.202 3470.8 10
  398.1758 10322.5 31
  404.2021 7832.4 23
  422.2127 37870.2 114
  424.1551 3030.4 9
  430.18 3594.7 10
  440.2231 330024.5 999
  448.1916 2332.7 7
  466.203 22314.2 67
//