ACCESSION: MSBNK-Eawag-EA281005
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-87710909ebad67c88f3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.51
  79.0543 C6H7+ 1 79.0542 0.67
  83.0492 C5H7O+ 1 83.0491 0.95
  92.0496 C6H6N+ 1 92.0495 1.57
  120.0448 C7H6NO+ 1 120.0444 3.25
  122.0398 C7H5FN+ 1 122.0401 -2.33
  133.0446 C9H6F+ 1 133.0448 -1.31
  147.0599 C10H8F+ 1 147.0605 -3.64
  209.0756 C15H10F+ 1 209.0761 -2.37
  222.0844 C16H11F+ 1 222.0839 2.16
  223.092 C16H12F+ 1 223.0918 0.96
  230.0963 C17H12N+ 1 230.0964 -0.46
  233.0761 C17H10F+ 1 233.0761 0.15
  234.0835 C17H11F+ 1 234.0839 -1.67
  235.0789 C16H10FN+ 1 235.0792 -1.23
  236.0878 C16H11FN+ 1 236.087 3.2
  237.0945 C16H12FN+ 1 237.0948 -1.56
  238.1029 C16H13FN+ 1 238.1027 1.24
  248.0868 C17H11FN+ 1 248.087 -0.66
  249.0949 C17H12FN+ 1 249.0948 0.41
  250.1029 C17H13FN+ 1 250.1027 1.06
  252.119 C17H15FN+ 1 252.1183 2.88
  262.1028 C18H13FN+ 1 262.1027 0.48
  263.1102 C18H14FN+ 1 263.1105 -1.1
  264.0827 C17H11FNO+ 1 264.0819 2.92
  264.1183 C18H15FN+ 1 264.1183 -0.09
  274.1019 C19H13FN+ 1 274.1027 -2.57
  275.1111 C19H14FN+ 1 275.1105 2.18
  276.083 C18H11FNO+ 1 276.0819 3.88
  276.1186 C19H15FN+ 1 276.1183 1.14
  277.1256 C19H16FN+ 1 277.1261 -1.84
  278.1348 C19H17FN+ 1 278.134 2.97
  288.1177 C20H15FN+ 1 288.1183 -1.96
  290.1342 C20H17FN+ 1 290.134 0.71
  292.1502 C20H19FN+ 1 292.1496 2.07
  302.098 C20H13FNO+ 1 302.0976 1.33
  302.1343 C21H17FN+ 1 302.134 1.01
  303.1409 C21H18FN+ 1 303.1418 -2.97
  306.1294 C20H17FNO+ 1 306.1289 1.87
  316.1503 C22H19FN+ 1 316.1496 2.07
  320.1063 C23H14NO+ 2 320.107 -2.06
  362.1557 C26H20NO+ 2 362.1539 4.75
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0388 7315.7 16
  79.0543 8779 19
  83.0492 4418.6 9
  92.0496 13542.9 29
  120.0448 9947.2 21
  122.0398 3981 8
  133.0446 5358.8 11
  147.0599 2648.6 5
  209.0756 9449.3 20
  222.0844 2705.6 5
  223.092 4847.7 10
  230.0963 10484.5 23
  233.0761 18894.5 41
  234.0835 2818.9 6
  235.0789 15271.4 33
  236.0878 5737.1 12
  237.0945 13115.9 28
  238.1029 45956.6 101
  248.0868 26938.3 59
  249.0949 58338.8 128
  250.1029 452107.3 999
  252.119 9171 20
  262.1028 29896.1 66
  263.1102 3997.3 8
  264.0827 22505.1 49
  264.1183 14947.6 33
  274.1019 8074.7 17
  275.1111 7026.8 15
  276.083 16099 35
  276.1186 156182.4 345
  277.1256 11225.4 24
  278.1348 7560.4 16
  288.1177 8416.4 18
  290.1342 15562.1 34
  292.1502 20371.7 45
  302.098 8568.5 18
  302.1343 24415 53
  303.1409 3537.3 7
  306.1294 18705.5 41
  316.1503 6206.7 13
  320.1063 4706.7 10
  362.1557 16899.9 37
//