ACCESSION: MSBNK-Eawag-EA281003
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 7500
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: splash10-0006-0020900000-71cacdfc979c4386762b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
250.1025 C17H13FN+ 1 250.1027 -0.82
276.1173 C19H15FN+ 1 276.1183 -3.46
292.1497 C20H19FN+ 1 292.1496 0.16
294.1652 C20H21FN+ 1 294.1653 -0.22
318.1645 C22H21FN+ 1 318.1653 -2.34
336.1755 C22H23FNO+ 2 336.1758 -0.86
380.1664 C23H23FNO3+ 2 380.1656 1.87
404.2021 C26H27FNO2+ 2 404.202 0.14
422.2125 C26H29FNO3+ 2 422.2126 -0.28
424.1582 C30H20N2O+ 2 424.157 2.7
430.1791 C30H24NO2+ 2 430.1802 -2.36
440.2232 C26H31FNO4+ 3 440.2232 0.13
466.2028 C27H29FNO5+ 4 466.2024 0.8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
250.1025 28399.3 54
276.1173 5585.9 10
292.1497 105066 200
294.1652 14822.5 28
318.1645 8518.4 16
336.1755 5039.8 9
380.1664 43978.5 84
404.2021 10816.7 20
422.2125 64737.8 123
424.1582 4037 7
430.1791 4031.8 7
440.2232 522946.2 999
466.2028 32810.3 62
//
