ACCESSION: MSBNK-Eawag-EA281013
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0f72-0290000000-6157ef91cb98aeef5cf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.42
  83.0492 C5H7O+ 1 83.0491 0.95
  92.0495 C6H6N+ 1 92.0495 0.7
  95.0493 C6H7O+ 1 95.0491 1.25
  103.0542 C8H7+ 1 103.0542 -0.55
  104.0495 C7H6N+ 1 104.0495 0.33
  105.0447 C6H5N2+ 1 105.0447 -0.52
  109.0448 C7H6F+ 1 109.0448 0.23
  115.0542 C9H7+ 1 115.0542 0.2
  121.0447 C8H6F+ 1 121.0448 -1.2
  122.0401 C7H5FN+ 1 122.0401 0.13
  128.0621 C10H8+ 1 128.0621 0.53
  133.045 C9H6F+ 1 133.0448 1.24
  143.062 C6H8FN2O+ 1 143.0615 3.58
  147.0606 C10H8F+ 1 147.0605 1.19
  154.0652 C11H8N+ 1 154.0651 0.35
  155.0603 C10H7N2+ 1 155.0604 -0.16
  159.0608 C11H8F+ 1 159.0605 2.3
  167.0731 C12H9N+ 1 167.073 1.07
  172.0558 C11H7FN+ 1 172.0557 0.56
  173.0511 C10H6FN2+ 1 173.051 0.73
  202.0775 C16H10+ 1 202.0777 -0.9
  203.0855 C16H11+ 1 203.0855 -0.18
  209.0761 C15H10F+ 1 209.0761 -0.17
  220.0686 C16H9F+ 1 220.0683 1.55
  221.076 C16H10F+ 1 221.0761 -0.66
  222.0711 C15H9FN+ 1 222.0714 -1.01
  222.0839 C16H11F+ 1 222.0839 0
  223.092 C16H12F+ 1 223.0918 1.1
  230.0965 C17H12N+ 2 230.0964 0.11
  233.076 C17H10F+ 1 233.0761 -0.49
  235.0791 C16H10FN+ 1 235.0792 -0.38
  236.0868 C16H11FN+ 1 236.087 -1.03
  237.0948 C16H12FN+ 1 237.0948 -0.21
  238.1023 C16H13FN+ 1 238.1027 -1.49
  248.087 C17H11FN+ 1 248.087 -0.18
  249.0948 C17H12FN+ 1 249.0948 0.04
  250.1026 C17H13FN+ 1 250.1027 -0.1
  260.0868 C18H11FN+ 1 260.087 -0.63
  261.0949 C18H12FN+ 1 261.0948 0.23
  262.1027 C18H13FN+ 1 262.1027 0.18
  263.1108 C18H14FN+ 1 263.1105 1.22
  264.0813 C17H11FNO+ 2 264.0819 -2.19
  274.103 C19H13FN+ 1 274.1027 1.23
  275.1106 C19H14FN+ 1 275.1105 0.4
  276.1184 C19H15FN+ 1 276.1183 0.24
  353.2719 C21H36FNO2+ 2 353.2725 -1.61
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.0386 7051.3 221
  79.0543 1645.1 51
  83.0492 1591.1 50
  92.0495 6227.2 195
  95.0493 2481.6 78
  103.0542 1700.7 53
  104.0495 1951 61
  105.0447 1382.8 43
  109.0448 2610.7 82
  115.0542 6259.7 196
  121.0447 2066.5 64
  122.0401 3965.6 124
  128.0621 3645.6 114
  133.045 5609.5 176
  143.062 1447.3 45
  147.0606 1692.4 53
  154.0652 4974.7 156
  155.0603 5168.9 162
  159.0608 1501.3 47
  167.0731 2139.4 67
  172.0558 4565.9 143
  173.0511 2140.6 67
  202.0775 7707.1 242
  203.0855 3759.5 118
  209.0761 8022.5 252
  220.0686 2383.4 74
  221.076 4893 153
  222.0711 2134.2 67
  222.0839 2282.5 71
  223.092 2679.8 84
  230.0965 3678 115
  233.076 19748 621
  235.0791 23027.8 724
  236.0868 2849.9 89
  237.0948 1609 50
  238.1023 1681.9 52
  248.087 31765.4 999
  249.0948 10315.7 324
  250.1026 22928.3 721
  260.0868 3465 108
  261.0949 8413 264
  262.1027 8141.5 256
  263.1108 2747.5 86
  264.0813 1613.1 50
  274.103 3951.6 124
  275.1106 2091.3 65
  276.1184 10573.2 332
  353.2719 2097 65
//