ACCESSION: MSBNK-Eawag-EA281010
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0092000000-df78998b01951a3dd03a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0545 C6H7+ 1 79.0542 3.46
  83.0493 C5H7O+ 1 83.0491 2.39
  92.0495 C6H6N+ 1 92.0495 -0.06
  120.0443 C7H6NO+ 1 120.0444 -0.59
  238.1028 C16H13FN+ 1 238.1027 0.65
  249.0951 C17H12FN+ 1 249.0948 0.97
  250.1027 C17H13FN+ 1 250.1027 0.22
  252.118 C17H15FN+ 1 252.1183 -1.05
  262.1028 C18H13FN+ 1 262.1027 0.71
  264.118 C18H15FN+ 1 264.1183 -1.04
  276.0825 C18H11FNO+ 1 276.0819 2.14
  276.1183 C19H15FN+ 1 276.1183 0.09
  277.1258 C19H16FN+ 1 277.1261 -1.26
  278.1334 C19H17FN+ 1 278.134 -2.14
  279.1425 C19H18FN+ 1 279.1418 2.65
  280.1497 C19H19FN+ 1 280.1496 0.27
  290.1325 C20H17FN+ 2 290.134 -4.98
  292.1496 C20H19FN+ 1 292.1496 0.09
  294.1297 C19H17FNO+ 1 294.1289 2.79
  294.1648 C20H21FN+ 1 294.1653 -1.71
  302.134 C21H17FN+ 1 302.134 0.12
  303.1427 C21H18FN+ 1 303.1418 2.87
  306.1294 C20H17FNO+ 1 306.1289 1.74
  316.15 C22H19FN+ 1 316.1496 1.13
  318.1286 C21H17FNO+ 2 318.1289 -0.91
  318.1653 C22H21FN+ 1 318.1653 0.14
  320.1442 C24H18N+ 2 320.1434 2.51
  336.1766 C22H23FNO+ 1 336.1758 2.23
  344.1452 C23H19FNO+ 1 344.1445 2.12
  353.2689 C16H36FN3O4+ 3 353.2684 1.26
  362.1551 C26H20NO+ 2 362.1539 3.26
  380.1657 C23H23FNO3+ 2 380.1656 0.16
  380.2022 C24H27FNO2+ 2 380.202 0.36
  398.176 C23H25FNO4+ 3 398.1762 -0.51
  406.1829 C25H25FNO3+ 2 406.1813 3.84
  422.2136 C26H29FNO3+ 2 422.2126 2.42
  440.2236 C26H31FNO4+ 3 440.2232 1.04
  466.2022 C27H29FNO5+ 3 466.2024 -0.4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  79.0545 2015.5 8
  83.0493 2300.7 9
  92.0495 4764.6 19
  120.0443 6741.6 27
  238.1028 15600.2 63
  249.0951 14960.5 60
  250.1027 246091.3 999
  252.118 6682.4 27
  262.1028 11848.5 48
  264.118 5826.8 23
  276.0825 6839.5 27
  276.1183 95047 385
  277.1258 3395.5 13
  278.1334 2253.7 9
  279.1425 3647.8 14
  280.1497 9024.6 36
  290.1325 3315.6 13
  292.1496 88604.4 359
  294.1297 3807.9 15
  294.1648 7027.9 28
  302.134 10899.7 44
  303.1427 2230.4 9
  306.1294 11162.6 45
  316.15 4542.5 18
  318.1286 5640.3 22
  318.1653 11689.6 47
  320.1442 11957.2 48
  336.1766 4321 17
  344.1452 4145.8 16
  353.2689 1827.7 7
  362.1551 27864.1 113
  380.1657 26218.2 106
  380.2022 3500.3 14
  398.176 3391.9 13
  406.1829 5558.7 22
  422.2136 6584.2 26
  440.2236 9604.1 38
  466.2022 16252 65
//