ACCESSION: MSBNK-Eawag-EA281012
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0udj-0190000000-931a1911dcd7ec9dbbc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.08
  83.0493 C5H7O+ 1 83.0491 1.31
  92.0496 C6H6N+ 1 92.0495 1.03
  96.0051 CH4O5+ 1 96.0053 -2.24
  104.0494 C7H6N+ 1 104.0495 -1.11
  115.0542 C9H7+ 1 115.0542 -0.49
  117.0576 C8H7N+ 1 117.0573 2.64
  122.0399 C7H5FN+ 1 122.0401 -1.26
  129.0696 C10H9+ 1 129.0699 -2.38
  133.0446 C9H6F+ 1 133.0448 -1.46
  154.0652 C11H8N+ 1 154.0651 0.74
  155.0605 C10H7N2+ 1 155.0604 1.07
  172.0558 C11H7FN+ 1 172.0557 0.73
  202.0778 C16H10+ 1 202.0777 0.39
  203.0856 C16H11+ 1 203.0855 0.46
  209.076 C15H10F+ 1 209.0761 -0.74
  222.0722 C15H9FN+ 1 222.0714 3.72
  223.0916 C16H12F+ 1 223.0918 -0.61
  230.0958 C17H12N+ 2 230.0964 -2.63
  233.0761 C17H10F+ 1 233.0761 -0.11
  235.0791 C16H10FN+ 1 235.0792 -0.17
  236.0874 C16H11FN+ 1 236.087 1.51
  237.0947 C16H12FN+ 1 237.0948 -0.63
  238.103 C16H13FN+ 1 238.1027 1.33
  248.0869 C17H11FN+ 1 248.087 -0.34
  249.095 C17H12FN+ 1 249.0948 0.53
  250.1027 C17H13FN+ 1 250.1027 0.06
  261.0946 C18H12FN+ 1 261.0948 -0.99
  262.1027 C18H13FN+ 1 262.1027 0.06
  263.1097 C18H14FN+ 1 263.1105 -2.92
  264.0822 C17H11FNO+ 1 264.0819 1.14
  264.1181 C18H15FN+ 1 264.1183 -0.81
  274.1026 C19H13FN+ 1 274.1027 -0.09
  275.1101 C19H14FN+ 1 275.1105 -1.41
  276.0819 C18H11FNO+ 2 276.0819 -0.21
  276.1184 C19H15FN+ 1 276.1183 0.38
  277.1253 C19H16FN+ 1 277.1261 -3.06
  288.1182 C20H15FN+ 1 288.1183 -0.36
  290.1344 C20H17FN+ 1 290.134 1.64
  302.1333 C21H17FN+ 1 302.134 -2.2
  318.1304 C21H17FNO+ 1 318.1289 4.94
  353.2739 C21H36FNO2+ 1 353.2725 4.14
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0387 6591.9 66
  83.0493 2688.9 26
  92.0496 8146.2 81
  96.0051 1637 16
  104.0494 3426.8 34
  115.0542 6403.4 64
  117.0576 2640.4 26
  122.0399 4322.8 43
  129.0696 3428.6 34
  133.0446 4993.2 50
  154.0652 6739.2 67
  155.0605 5624.2 56
  172.0558 5110.9 51
  202.0778 3097.3 31
  203.0856 6274.9 62
  209.076 7471.1 74
  222.0722 3437 34
  223.0916 3371.8 33
  230.0958 5064.1 50
  233.0761 17643.9 176
  235.0791 20571.4 206
  236.0874 4185.6 41
  237.0947 4526.4 45
  238.103 8624.5 86
  248.0869 30656.3 307
  249.095 21134.6 212
  250.1027 99585.1 999
  261.0946 9149.9 91
  262.1027 13672.3 137
  263.1097 5753.2 57
  264.0822 7120.2 71
  264.1181 6432.2 64
  274.1026 7162.3 71
  275.1101 3415.6 34
  276.0819 4845 48
  276.1184 37979.7 380
  277.1253 2635.7 26
  288.1182 4345.7 43
  290.1344 4182.3 41
  302.1333 4057.9 40
  318.1304 2416.6 24
  353.2739 2114.9 21
//