ACCESSION: MSBNK-Eawag-EA281011
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-19c391db652668c97d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.3
  83.0491 C5H7O+ 1 83.0491 -0.02
  92.0495 C6H6N+ 1 92.0495 0.59
  96.0053 CH4O5+ 1 96.0053 -0.05
  115.0538 C9H7+ 1 115.0542 -3.8
  120.0444 C7H6NO+ 1 120.0444 0.5
  172.0549 C11H7FN+ 1 172.0557 -4.73
  209.0761 C15H10F+ 1 209.0761 -0.12
  223.0921 C16H12F+ 1 223.0918 1.55
  230.0968 C17H12N+ 2 230.0964 1.67
  233.0762 C17H10F+ 1 233.0761 0.24
  235.0794 C16H10FN+ 1 235.0792 1.11
  237.0951 C16H12FN+ 1 237.0948 1.1
  238.1025 C16H13FN+ 1 238.1027 -0.65
  248.087 C17H11FN+ 1 248.087 -0.06
  249.0949 C17H12FN+ 1 249.0948 0.41
  250.1027 C17H13FN+ 1 250.1027 0.06
  252.1184 C17H15FN+ 1 252.1183 0.34
  261.0946 C18H12FN+ 1 261.0948 -0.88
  262.1026 C18H13FN+ 1 262.1027 -0.05
  264.0821 C17H11FNO+ 1 264.0819 0.72
  264.1179 C18H15FN+ 1 264.1183 -1.42
  274.1026 C19H13FN+ 1 274.1027 -0.38
  275.1116 C19H14FN+ 1 275.1105 3.97
  276.0824 C18H11FNO+ 1 276.0819 1.6
  276.1184 C19H15FN+ 1 276.1183 0.2
  277.1266 C19H16FN+ 1 277.1261 1.74
  278.1342 C19H17FN+ 1 278.134 0.88
  288.1178 C20H15FN+ 1 288.1183 -1.61
  290.1341 C20H17FN+ 1 290.134 0.5
  292.1497 C20H19FN+ 1 292.1496 0.46
  302.099 C20H13FNO+ 1 302.0976 4.77
  302.1335 C21H17FN+ 1 302.134 -1.5
  306.1288 C20H17FNO+ 2 306.1289 -0.16
  318.164 C22H21FN+ 2 318.1653 -4.07
  320.1081 C23H14NO+ 2 320.107 3.34
  320.1429 C24H18N+ 2 320.1434 -1.55
  362.1551 C26H20NO+ 2 362.1539 3.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  79.0542 3865.1 17
  83.0491 2858.5 12
  92.0495 7487.9 33
  96.0053 1630.1 7
  115.0538 2189 9
  120.0444 6332 28
  172.0549 2234.7 10
  209.0761 4253.1 19
  223.0921 2549.5 11
  230.0968 4339.9 19
  233.0762 8655 38
  235.0794 7648.7 34
  237.0951 6251.2 28
  238.1025 22936.8 103
  248.087 12323.1 55
  249.0949 29977.6 134
  250.1027 222424.7 999
  252.1184 4522.6 20
  261.0946 5927.9 26
  262.1026 18493.1 83
  264.0821 8814.4 39
  264.1179 6234 27
  274.1026 3947.9 17
  275.1116 2444.2 10
  276.0824 11069.2 49
  276.1184 81135.5 364
  277.1266 6068.5 27
  278.1342 2035.5 9
  288.1178 3582.5 16
  290.1341 5824.6 26
  292.1497 11591.1 52
  302.099 2338.4 10
  302.1335 12012.3 53
  306.1288 12451.6 55
  318.164 3302.3 14
  320.1081 2052.7 9
  320.1429 3076.3 13
  362.1551 12179.2 54
//