ACCESSION: EA281010
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 54810
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  79.0545 1 C6H7+ 79.0542 3.46
  83.0493 1 C5H7O+ 83.0491 2.39
  92.0495 1 C6H6N+ 92.0495 -0.06
  120.0443 1 C7H6NO+ 120.0444 -0.59
  238.1028 1 C16H13FN+ 238.1027 0.65
  249.0951 1 C17H12FN+ 249.0948 0.97
  250.1027 1 C17H13FN+ 250.1027 0.22
  252.118 1 C17H15FN+ 252.1183 -1.05
  262.1028 1 C18H13FN+ 262.1027 0.71
  264.118 1 C18H15FN+ 264.1183 -1.04
  276.0825 1 C18H11FNO+ 276.0819 2.14
  276.1183 1 C19H15FN+ 276.1183 0.09
  277.1258 1 C19H16FN+ 277.1261 -1.26
  278.1334 1 C19H17FN+ 278.134 -2.14
  279.1425 1 C19H18FN+ 279.1418 2.65
  280.1497 1 C19H19FN+ 280.1496 0.27
  290.1325 1 C20H17FN+ 290.134 -4.98
  292.1496 1 C20H19FN+ 292.1496 0.09
  294.1297 1 C19H17FNO+ 294.1289 2.79
  294.1648 1 C20H21FN+ 294.1653 -1.71
  302.134 1 C21H17FN+ 302.134 0.12
  303.1427 1 C21H18FN+ 303.1418 2.87
  306.1294 1 C20H17FNO+ 306.1289 1.74
  316.15 1 C22H19FN+ 316.1496 1.13
  318.1286 1 C21H17FNO+ 318.1289 -0.91
  318.1653 1 C22H21FN+ 318.1653 0.14
  320.1442 1 C24H18N+ 320.1434 2.51
  336.1766 1 C22H23FNO+ 336.1758 2.23
  344.1452 1 C23H19FNO+ 344.1445 2.12
  353.2689 1 C16H36FN3O4+ 353.2684 1.26
  362.1551 1 C26H20NO+ 362.1539 3.26
  380.1657 1 C23H23FNO3+ 380.1656 0.16
  380.2022 1 C24H27FNO2+ 380.202 0.36
  398.176 1 C23H25FNO4+ 398.1762 -0.51
  406.1829 1 C25H25FNO3+ 406.1813 3.84
  422.2136 1 C26H29FNO3+ 422.2126 2.42
  440.2236 1 C26H31FNO4+ 440.2232 1.04
  466.2022 1 C27H29FNO5+ 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
