ACCESSION: MSBNK-Eawag-EA281006
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0udj-0190000000-60e7ef3dc3f76db11c5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 1.05
  83.0491 C5H7O+ 1 83.0491 0.11
  92.0495 C6H6N+ 1 92.0495 -0.06
  95.0487 C6H7O+ 1 95.0491 -4.22
  104.0499 C7H6N+ 1 104.0495 3.79
  105.045 C6H5N2+ 1 105.0447 2.43
  109.045 C7H6F+ 1 109.0448 1.79
  115.0543 C9H7+ 1 115.0542 0.38
  117.0577 C8H7N+ 1 117.0573 3.07
  120.0444 C7H6NO+ 1 120.0444 0.33
  122.0403 C7H5FN+ 1 122.0401 2.1
  128.0627 C10H8+ 2 128.0621 4.75
  129.0704 C10H9+ 1 129.0699 3.74
  133.0448 C9H6F+ 1 133.0448 -0.26
  147.0598 C10H8F+ 1 147.0605 -4.59
  154.0651 C11H8N+ 1 154.0651 -0.3
  155.0608 C10H7N2+ 2 155.0604 2.49
  172.0559 C11H7FN+ 1 172.0557 1.2
  202.0785 C16H10+ 2 202.0777 4
  203.0857 C16H11+ 2 203.0855 1
  209.0767 C15H10F+ 1 209.0761 2.75
  221.0763 C16H10F+ 1 221.0761 0.79
  223.092 C16H12F+ 1 223.0918 0.92
  230.0971 C17H12N+ 2 230.0964 2.76
  233.0763 C17H10F+ 1 233.0761 0.97
  234.0838 C17H11F+ 1 234.0839 -0.6
  235.0791 C16H10FN+ 1 235.0792 -0.17
  236.0875 C16H11FN+ 1 236.087 2.06
  237.0944 C16H12FN+ 1 237.0948 -1.85
  238.1027 C16H13FN+ 1 238.1027 0.11
  248.087 C17H11FN+ 1 248.087 0.15
  249.0949 C17H12FN+ 1 249.0948 0.12
  250.1027 C17H13FN+ 1 250.1027 0.1
  260.0883 C18H11FN+ 1 260.087 4.87
  261.095 C18H12FN+ 1 261.0948 0.69
  262.1024 C18H13FN+ 1 262.1027 -1.05
  263.1107 C18H14FN+ 1 263.1105 0.99
  264.0821 C17H11FNO+ 1 264.0819 0.72
  264.1189 C18H15FN+ 1 264.1183 2.1
  274.1025 C19H13FN+ 1 274.1027 -0.49
  275.1112 C19H14FN+ 1 275.1105 2.51
  276.0822 C18H11FNO+ 1 276.0819 0.95
  276.1184 C19H15FN+ 1 276.1183 0.42
  277.1264 C19H16FN+ 1 277.1261 0.94
  288.1175 C20H15FN+ 1 288.1183 -2.65
  290.1343 C20H17FN+ 1 290.134 1.09
  302.1334 C21H17FN+ 1 302.134 -1.73
  362.1533 C26H20NO+ 2 362.1539 -1.88
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  77.0386 11334.6 55
  79.0543 7042.4 34
  83.0491 8956 44
  92.0495 13485.8 66
  95.0487 3455.1 17
  104.0499 7636.6 37
  105.045 2584.5 12
  109.045 4556.3 22
  115.0543 11797 58
  117.0577 2865 14
  120.0444 5724.3 28
  122.0403 8555 42
  128.0627 4398 21
  129.0704 5883.7 28
  133.0448 8507.2 41
  147.0598 3821.2 18
  154.0651 12765.3 62
  155.0608 8439.1 41
  172.0559 7502.8 36
  202.0785 7365.7 36
  203.0857 11871.4 58
  209.0767 19733.7 97
  221.0763 7874.4 38
  223.092 8204.5 40
  230.0971 11389.9 56
  233.0763 40227.7 198
  234.0838 3741.7 18
  235.0791 41748.7 205
  236.0875 4917.5 24
  237.0944 15968.7 78
  238.1027 18460.6 90
  248.087 59298.9 291
  249.0949 46670.3 229
  250.1027 202924.8 999
  260.0883 3507.4 17
  261.095 15493 76
  262.1024 28545.1 140
  263.1107 9552.4 47
  264.0821 14348 70
  264.1189 9924.2 48
  274.1025 13081 64
  275.1112 5620.6 27
  276.0822 15334 75
  276.1184 84650.5 416
  277.1264 3729.1 18
  288.1175 9835.1 48
  290.1343 5928.1 29
  302.1334 10940 53
  362.1533 5007.8 24
//