ACCESSION: MSBNK-Eawag-EA281007
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0f72-0290000000-e8c2cda8588874b2aaa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.86
  79.0546 C6H7+ 1 79.0542 4.85
  83.0491 C5H7O+ 1 83.0491 -0.38
  92.0495 C6H6N+ 1 92.0495 0.59
  103.0543 C8H7+ 1 103.0542 0.71
  104.0495 C7H6N+ 1 104.0495 0.04
  109.0445 C7H6F+ 1 109.0448 -2.43
  115.0546 C9H7+ 1 115.0542 3.68
  117.0571 C8H7N+ 1 117.0573 -1.29
  121.0447 C8H6F+ 1 121.0448 -0.45
  122.0398 C7H5FN+ 1 122.0401 -2.08
  128.0622 C10H8+ 1 128.0621 1.16
  129.0704 C10H9+ 2 129.0699 4.05
  133.0448 C9H6F+ 1 133.0448 -0.04
  154.0651 C11H8N+ 1 154.0651 -0.17
  155.0606 C10H7N2+ 1 155.0604 1.52
  159.061 C11H8F+ 1 159.0605 3.68
  167.0724 C12H9N+ 1 167.073 -3.36
  172.056 C11H7FN+ 1 172.0557 1.9
  173.0514 C10H6FN2+ 1 173.051 2.3
  202.0778 C16H10+ 1 202.0777 0.59
  203.0855 C16H11+ 1 203.0855 -0.03
  209.076 C15H10F+ 1 209.0761 -0.36
  220.0684 C16H9F+ 1 220.0683 0.59
  221.076 C16H10F+ 1 221.0761 -0.66
  230.0961 C17H12N+ 1 230.0964 -1.42
  233.076 C17H10F+ 1 233.0761 -0.41
  235.0794 C16H10FN+ 1 235.0792 0.73
  236.0879 C16H11FN+ 1 236.087 3.8
  237.0956 C16H12FN+ 1 237.0948 3.38
  238.1024 C16H13FN+ 1 238.1027 -1.23
  248.087 C17H11FN+ 1 248.087 -0.14
  249.0948 C17H12FN+ 1 249.0948 0.04
  250.1027 C17H13FN+ 1 250.1027 0.26
  260.0862 C18H11FN+ 1 260.087 -2.94
  261.0948 C18H12FN+ 1 261.0948 -0.03
  262.103 C18H13FN+ 1 262.1027 1.4
  263.111 C18H14FN+ 1 263.1105 2.17
  264.0829 C17H11FNO+ 1 264.0819 3.87
  274.1027 C19H13FN+ 1 274.1027 0.17
  276.1181 C19H15FN+ 1 276.1183 -0.85
  288.1175 C20H15FN+ 1 288.1183 -2.96
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0387 11436.6 144
  79.0546 5512 69
  83.0491 4353.7 55
  92.0495 11380.3 143
  103.0543 6562.8 83
  104.0495 9217.8 116
  109.0445 6109.1 77
  115.0546 12596.7 159
  117.0571 4819.5 60
  121.0447 3343 42
  122.0398 9658.1 122
  128.0622 8509.3 107
  129.0704 5707 72
  133.0448 11758.8 148
  154.0651 19676.2 248
  155.0606 24709.3 312
  159.061 3260.6 41
  167.0724 4756.1 60
  172.056 12009.1 151
  173.0514 10624.4 134
  202.0778 18169.4 229
  203.0855 10031.4 126
  209.076 22377.7 283
  220.0684 15582.7 197
  221.076 7905.5 100
  230.0961 10460.9 132
  233.076 36331.4 459
  235.0794 54416.1 688
  236.0879 8752.6 110
  237.0956 7493.2 94
  238.1024 4649.6 58
  248.087 78962 999
  249.0948 23809.1 301
  250.1027 62765.4 794
  260.0862 6664.6 84
  261.0948 19231.5 243
  262.103 18759.2 237
  263.111 4827.9 61
  264.0829 4228.3 53
  274.1027 15565.8 196
  276.1181 27653.4 349
  288.1175 4495.9 56
//